(5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one

C102H144Cl3N21O11 — CID 160718915

About (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one

(5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one (PubChem CID 160718915) has the molecular formula C102H144Cl3N21O11 and a molecular weight of 1946.77 g/mol. Its IUPAC name is (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one.

Molecular Properties

• Compound Name: (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one
• PubChem CID: 160718915
• Molecular Formula: C102H144Cl3N21O11
• Molecular Weight: 1946.77 g/mol
• Exact Mass: 1944.04
• IUPAC Name: (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one
• SMILES: CCC[C@@](C)(N)CCC(C)=O.CCC[C@](C)(CCC(C)=O)Nc1nc(Cl)nc2cccnc12.CCC[C@](C)(CCC(C)=O)Nc1nc(N)nc2cccnc12.CCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12.CCC[C@](C)(CN(Cc1ccccc1)C(C)=O)NC(=O)OC(C)(C)C.COc1ccc(CN)c(OC)c1.Clc1nc(Cl)c2ncccc2n1
• InChI: InChI=1S/C25H33N5O3.C20H32N2O3.C16H21ClN4O.C16H23N5O.C9H13NO2.C9H19NO.C7H3Cl2N3/c1-6-12-25(3,13-11-17(2)31)30-23-22-20(8-7-14-26-22)28-24(29-23)27-16-18-9-10-19(32-4)15-21(18)33-5;1-7-13-20(6,21-18(24)25-19(3,4)5)15-22(16(2)23)14-17-11-9-8-10-12-17;2*1-4-8-16(3,9-7-11(2)22)21-14-13-12(6-5-10-18-13)19-15(17)20-14;1-11-8-4-3-7(6-10)9(5-8)12-2;1-4-6-9(3,10)7-5-8(2)11;8-6-5-4(2-1-3-10-5)11-7(9)12-6/h7-10,14-15H,6,11-13,16H2,1-5H3,(H2,27,28,29,30);8-12H,7,13-15H2,1-6H3,(H,21,24);5-6,10H,4,7-9H2,1-3H3,(H,19,20,21);5-6,10H,4,7-9H2,1-3H3,(H3,17,19,20,21);3-5H,6,10H2,1-2H3;4-7,10H2,1-3H3;1-3H/t25-;20-;2*16-;;9-;/m1111.1./s1
• InChIKey: RSVMGUAYJMIKPN-ZNUAMFNGSA-N
• XLogP: 21.44
• TPSA: 444.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.77
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one?

The IUPAC name of (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one (CID 160718915) is (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one.

What is the SMILES notation for (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one?

The canonical SMILES for (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one is CCC[C@@](C)(N)CCC(C)=O.CCC[C@](C)(CCC(C)=O)Nc1nc(Cl)nc2cccnc12.CCC[C@](C)(CCC(C)=O)Nc1nc(N)nc2cccnc12.CCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12.CCC[C@](C)(CN(Cc1ccccc1)C(C)=O)NC(=O)OC(C)(C)C.COc1ccc(CN)c(OC)c1.Clc1nc(Cl)c2ncccc2n1.

What is the InChIKey of (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one?

The InChIKey is RSVMGUAYJMIKPN-ZNUAMFNGSA-N. The full InChI is InChI=1S/C25H33N5O3.C20H32N2O3.C16H21ClN4O.C16H23N5O.C9H13NO2.C9H19NO.C7H3Cl2N3/c1-6-12-25(3,13-11-17(2)31)30-23-22-20(8-7-14-26-22)28-24(29-23)27-16-18-9-10-19(32-4)15-21(18)33-5;1-7-13-20(6,21-18(24)25-19(3,4)5)15-22(16(2)23)14-17-11-9-8-10-12-17;2*1-4-8-16(3,9-7-11(2)22)21-14-13-12(6-5-10-18-13)19-15(17)20-14;1-11-8-4-3-7(6-10)9(5-8)12-2;1-4-6-9(3,10)7-5-8(2)11;8-6-5-4(2-1-3-10-5)11-7(9)12-6/h7-10,14-15H,6,11-13,16H2,1-5H3,(H2,27,28,29,30);8-12H,7,13-15H2,1-6H3,(H,21,24);5-6,10H,4,7-9H2,1-3H3,(H,19,20,21);5-6,10H,4,7-9H2,1-3H3,(H3,17,19,20,21);3-5H,6,10H2,1-2H3;4-7,10H2,1-3H3;1-3H/t25-;20-;2*16-;;9-;/m1111.1./s1.

What are the key properties of (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one?

(5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one has a molecular weight of 1946.77 g/mol, XLogP of 21.44, 41 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-amino-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;tert-butyl N-[(2R)-1-[acetyl(benzyl)amino]-2-methylpentan-2-yl]carbamate;(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;2,4-dichloropyrido[3,2-d]pyrimidine;(2,4-dimethoxyphenyl)methanamine;(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methyloctan-2-one is sourced from PubChem (CID 160718915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).