5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one

C95H112Cl2N28O19 — CID 165002917

About 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one

5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one (PubChem CID 165002917) has the molecular formula C95H112Cl2N28O19 and a molecular weight of 2021.02 g/mol. Its IUPAC name is 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one.

Molecular Properties

• Compound Name: 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one
• PubChem CID: 165002917
• Molecular Formula: C95H112Cl2N28O19
• Molecular Weight: 2021.02 g/mol
• Exact Mass: 2018.80
• IUPAC Name: 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c3oc(C)nc3c1)N2.Cc1nc2cc(COC[C@@H](C)N)cc(N)c2o1.Cc1nc2cc(COC[C@@H](C)NC(=O)c3cnn4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc34)cc(N)c2o1.Cc1nc2cc3cc(c2o1)Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(c2n1)C(=O)N[C@H](C)COC3
• InChI: InChI=1S/C25H30ClN7O5.C25H29N7O5.C20H21N7O3.C13H15ClN4O4.C12H17N3O2/c1-13(11-36-12-15-7-17(27)21-18(8-15)30-14(2)37-21)29-23(34)16-10-28-33-20(9-19(26)31-22(16)33)32(6)24(35)38-25(3,4)5;1-13-11-35-12-15-7-17-21(36-14(2)28-17)18(8-15)29-19-9-20(31(6)24(34)37-25(3,4)5)32-22(30-19)16(10-26-32)23(33)27-13;1-10-8-29-9-12-4-14-18(30-11(2)24-14)15(5-12)25-16-6-17(21-3)27-19(26-16)13(7-22-27)20(28)23-10;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-7(13)5-16-6-9-3-10(14)12-11(4-9)15-8(2)17-12/h7-10,13H,11-12,27H2,1-6H3,(H,29,34);7-10,13H,11-12H2,1-6H3,(H,27,33)(H,29,30);4-7,10,21H,8-9H2,1-3H3,(H,23,28)(H,25,26);5-6H,1-4H3,(H,19,20);3-4,7H,5-6,13-14H2,1-2H3/t2*13-;10-;;7-/m111.1/s1
• InChIKey: INEQQIVDUPCWKM-FDMLTRMKSA-N
• XLogP: 14.71
• TPSA: 589.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 15
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2021.02
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one?

The IUPAC name of 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one (CID 165002917) is 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one.

What is the SMILES notation for 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one?

The canonical SMILES for 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c3oc(C)nc3c1)N2.Cc1nc2cc(COC[C@@H](C)N)cc(N)c2o1.Cc1nc2cc(COC[C@@H](C)NC(=O)c3cnn4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc34)cc(N)c2o1.Cc1nc2cc3cc(c2o1)Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(c2n1)C(=O)N[C@H](C)COC3.

What is the InChIKey of 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one?

The InChIKey is INEQQIVDUPCWKM-FDMLTRMKSA-N. The full InChI is InChI=1S/C25H30ClN7O5.C25H29N7O5.C20H21N7O3.C13H15ClN4O4.C12H17N3O2/c1-13(11-36-12-15-7-17(27)21-18(8-15)30-14(2)37-21)29-23(34)16-10-28-33-20(9-19(26)31-22(16)33)32(6)24(35)38-25(3,4)5;1-13-11-35-12-15-7-17-21(36-14(2)28-17)18(8-15)29-19-9-20(31(6)24(34)37-25(3,4)5)32-22(30-19)16(10-26-32)23(33)27-13;1-10-8-29-9-12-4-14-18(30-11(2)24-14)15(5-12)25-16-6-17(21-3)27-19(26-16)13(7-22-27)20(28)23-10;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-7(13)5-16-6-9-3-10(14)12-11(4-9)15-8(2)17-12/h7-10,13H,11-12,27H2,1-6H3,(H,29,34);7-10,13H,11-12H2,1-6H3,(H,27,33)(H,29,30);4-7,10,21H,8-9H2,1-3H3,(H,23,28)(H,25,26);5-6H,1-4H3,(H,19,20);3-4,7H,5-6,13-14H2,1-2H3/t2*13-;10-;;7-/m111.1/s1.

What are the key properties of 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one?

5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one has a molecular weight of 2021.02 g/mol, XLogP of 14.71, 15 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-2-aminopropoxy]methyl]-2-methyl-1,3-benzoxazol-7-amine;tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methyl-1,3-benzoxazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(14R)-6,14-dimethyl-21-(methylamino)-5,12-dioxa-2,7,15,19,20,23-hexazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one is sourced from PubChem (CID 165002917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).