N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide

C132H131Cl2FN32O19 — CID 158733325

About N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide

N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide (PubChem CID 158733325) has the molecular formula C132H131Cl2FN32O19 and a molecular weight of 2559.61 g/mol. Its IUPAC name is N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
• PubChem CID: 158733325
• Molecular Formula: C132H131Cl2FN32O19
• Molecular Weight: 2559.61 g/mol
• Exact Mass: 2556.96
• IUPAC Name: N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
• SMILES: COCCn1ncc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c1Cl.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC)c2c(-c3ccc4c(c3)CN=C4C)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC)c2c(-c3ccnc(F)c3)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC2(C)CCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5cnn(C6CCOCC6)c5Cl)nc(OC5CCCC5)c34)cc2o1
• InChI: InChI=1S/C30H30N6O5.C27H28ClN7O3.C27H26N6O4.C25H26ClN7O3.C23H21FN6O4/c1-16-32-22-7-5-17(11-24(22)40-16)20-13-31-26-25(20)28(41-30(2)9-4-10-30)36-29(35-26)34-21-8-6-18(12-23(21)38-3)27(37)33-19-14-39-15-19;1-15-31-20-7-6-16(12-22(20)37-15)19-13-29-25-23(19)26(38-18-4-2-3-5-18)34-27(33-25)32-21-14-30-35(24(21)28)17-8-10-36-11-9-17;1-14-19-6-4-15(8-17(19)10-28-14)20-11-29-24-23(20)26(36-3)33-27(32-24)31-21-7-5-16(9-22(21)35-2)25(34)30-18-12-37-13-18;1-14-29-18-8-7-15(11-20(18)35-14)17-12-27-23-21(17)24(36-16-5-3-4-6-16)32-25(31-23)30-19-13-28-33(22(19)26)9-10-34-2;1-32-17-7-13(21(31)27-14-10-34-11-14)3-4-16(17)28-23-29-20-19(22(30-23)33-2)15(9-26-20)12-5-6-25-18(24)8-12/h5-8,11-13,19H,4,9-10,14-15H2,1-3H3,(H,33,37)(H2,31,34,35,36);6-7,12-14,17-18H,2-5,8-11H2,1H3,(H2,29,32,33,34);4-9,11,18H,10,12-13H2,1-3H3,(H,30,34)(H2,29,31,32,33);7-8,11-13,16H,3-6,9-10H2,1-2H3,(H2,27,30,31,32);3-9,14H,10-11H2,1-2H3,(H,27,31)(H2,26,28,29,30)
• InChIKey: ILJDKTZYECSHDE-UHFFFAOYSA-N
• XLogP: 24.14
• TPSA: 614.27 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 43
• Rotatable Bonds: 36
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2559.61
LogP ≤ 5	24.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?

The IUPAC name of N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide (CID 158733325) is N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide.

What is the SMILES notation for N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?

The canonical SMILES for N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide is COCCn1ncc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c1Cl.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC)c2c(-c3ccc4c(c3)CN=C4C)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC)c2c(-c3ccnc(F)c3)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC2(C)CCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5cnn(C6CCOCC6)c5Cl)nc(OC5CCCC5)c34)cc2o1.

What is the InChIKey of N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?

The InChIKey is ILJDKTZYECSHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O5.C27H28ClN7O3.C27H26N6O4.C25H26ClN7O3.C23H21FN6O4/c1-16-32-22-7-5-17(11-24(22)40-16)20-13-31-26-25(20)28(41-30(2)9-4-10-30)36-29(35-26)34-21-8-6-18(12-23(21)38-3)27(37)33-19-14-39-15-19;1-15-31-20-7-6-16(12-22(20)37-15)19-13-29-25-23(19)26(38-18-4-2-3-5-18)34-27(33-25)32-21-14-30-35(24(21)28)17-8-10-36-11-9-17;1-14-19-6-4-15(8-17(19)10-28-14)20-11-29-24-23(20)26(36-3)33-27(32-24)31-21-7-5-16(9-22(21)35-2)25(34)30-18-12-37-13-18;1-14-29-18-8-7-15(11-20(18)35-14)17-12-27-23-21(17)24(36-16-5-3-4-6-16)32-25(31-23)30-19-13-28-33(22(19)26)9-10-34-2;1-32-17-7-13(21(31)27-14-10-34-11-14)3-4-16(17)28-23-29-20-19(22(30-23)33-2)15(9-26-20)12-5-6-25-18(24)8-12/h5-8,11-13,19H,4,9-10,14-15H2,1-3H3,(H,33,37)(H2,31,34,35,36);6-7,12-14,17-18H,2-5,8-11H2,1H3,(H2,29,32,33,34);4-9,11,18H,10,12-13H2,1-3H3,(H,30,34)(H2,29,31,32,33);7-8,11-13,16H,3-6,9-10H2,1-2H3,(H2,27,30,31,32);3-9,14H,10-11H2,1-2H3,(H,27,31)(H2,26,28,29,30).

What are the key properties of N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?

N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide has a molecular weight of 2559.61 g/mol, XLogP of 24.14, 36 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[4-methoxy-5-(1-methyl-3H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(1-methylcyclobutyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 158733325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).