aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide

C120H119FN22O18S — CID 157443290

About aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide

aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide (PubChem CID 157443290) has the molecular formula C120H119FN22O18S and a molecular weight of 2208.47 g/mol. Its IUPAC name is aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide
• PubChem CID: 157443290
• Molecular Formula: C120H119FN22O18S
• Molecular Weight: 2208.47 g/mol
• Exact Mass: 2206.88
• IUPAC Name: aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)N(C)CC#N)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)N2CC2)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.COc1cc(C(=O)N[C@@H]2CCC[C@@H]2O)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.COc1cc(S(C)(=O)=O)c(F)cc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C33H35N5O5.C30H29N7O4.C30H29N5O4.C27H26FN5O5S/c1-18-34-25-13-10-19(16-29(25)42-18)22-12-15-26-30(22)32(43-21-6-3-4-7-21)38-33(37-26)36-24-14-11-20(17-28(24)41-2)31(40)35-23-8-5-9-27(23)39;1-17-33-23-10-8-18(14-25(23)40-17)21-16-32-27-26(21)28(41-20-6-4-5-7-20)36-30(35-27)34-22-11-9-19(15-24(22)39-3)29(38)37(2)13-12-31;1-17-31-23-10-7-18(15-26(23)38-17)21-9-12-24-27(21)28(39-20-5-3-4-6-20)34-30(33-24)32-22-11-8-19(16-25(22)37-2)29(36)35-13-14-35;1-14-30-19-9-8-15(10-22(19)37-14)17-13-29-25-24(17)26(38-16-6-4-5-7-16)33-27(32-25)31-20-11-18(28)23(39(3,34)35)12-21(20)36-2/h10-14,16-17,21,23,27,39H,3-9,15H2,1-2H3,(H,35,40)(H,36,37,38);8-11,14-16,20H,4-7,13H2,1-3H3,(H2,32,34,35,36);7-11,15-16,20H,3-6,12-14H2,1-2H3,(H,32,33,34);8-13,16H,4-7H2,1-3H3,(H2,29,31,32,33)/t23-,27+;;;/m1.../s1
• InChIKey: BRXUPCJKCXRYPH-BFVGDZOGSA-N
• XLogP: 22.51
• TPSA: 508.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2208.47
LogP ≤ 5	22.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide?

The IUPAC name of aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide (CID 157443290) is aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide.

What is the SMILES notation for aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide?

The canonical SMILES for aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide is COc1cc(C(=O)N(C)CC#N)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)N2CC2)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.COc1cc(C(=O)N[C@@H]2CCC[C@@H]2O)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.COc1cc(S(C)(=O)=O)c(F)cc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.

What is the InChIKey of aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide?

The InChIKey is BRXUPCJKCXRYPH-BFVGDZOGSA-N. The full InChI is InChI=1S/C33H35N5O5.C30H29N7O4.C30H29N5O4.C27H26FN5O5S/c1-18-34-25-13-10-19(16-29(25)42-18)22-12-15-26-30(22)32(43-21-6-3-4-7-21)38-33(37-26)36-24-14-11-20(17-28(24)41-2)31(40)35-23-8-5-9-27(23)39;1-17-33-23-10-8-18(14-25(23)40-17)21-16-32-27-26(21)28(41-20-6-4-5-7-20)36-30(35-27)34-22-11-9-19(15-24(22)39-3)29(38)37(2)13-12-31;1-17-31-23-10-7-18(15-26(23)38-17)21-9-12-24-27(21)28(39-20-5-3-4-6-20)34-30(33-24)32-22-11-8-19(16-25(22)37-2)29(36)35-13-14-35;1-14-30-19-9-8-15(10-22(19)37-14)17-13-29-25-24(17)26(38-16-6-4-5-7-16)33-27(32-25)31-20-11-18(28)23(39(3,34)35)12-21(20)36-2/h10-14,16-17,21,23,27,39H,3-9,15H2,1-2H3,(H,35,40)(H,36,37,38);8-11,14-16,20H,4-7,13H2,1-3H3,(H2,32,34,35,36);7-11,15-16,20H,3-6,12-14H2,1-2H3,(H,32,33,34);8-13,16H,4-7H2,1-3H3,(H2,29,31,32,33)/t23-,27+;;;/m1.../s1.

What are the key properties of aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide?

aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide has a molecular weight of 2208.47 g/mol, XLogP of 22.51, 30 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide is sourced from PubChem (CID 157443290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).