[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide

C153H182Cl5N31O12 — CID 160614283

About [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide

[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide (PubChem CID 160614283) has the molecular formula C153H182Cl5N31O12 and a molecular weight of 2824.61 g/mol. Its IUPAC name is [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

• Compound Name: [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide
• PubChem CID: 160614283
• Molecular Formula: C153H182Cl5N31O12
• Molecular Weight: 2824.61 g/mol
• Exact Mass: 2820.30
• IUPAC Name: [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide
• SMILES: CN1CCC(CC(=O)CC2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)CC1.CN1CCC(CC(=O)CC2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)CC1.CN1CCC(CC(=O)NC2CCCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)C2)CC1.CN1CCC(CC(=O)N[C@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)C2)CC1.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CC(=O)OC(C)(C)C)CC3)c12.N[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)C1
• InChI: InChI=1S/2C28H34ClN5O2.C27H33ClN6O2.C26H31ClN6O2.C26H32N4O3.C18H18ClN5O/c2*1-34-12-10-19(11-13-34)15-21(35)14-18-6-8-20(9-7-18)33-28-25-23(16-30-27(25)31-17-32-28)26(36)22-4-2-3-5-24(22)29;1-34-11-9-17(10-12-34)13-23(35)32-18-5-4-6-19(14-18)33-27-24-21(15-29-26(24)30-16-31-27)25(36)20-7-2-3-8-22(20)28;1-33-10-8-16(9-11-33)12-22(34)31-17-6-7-18(13-17)32-26-23-20(14-28-25(23)29-15-30-26)24(35)19-4-2-3-5-21(19)27;1-16-7-5-6-8-19(16)23(32)20-14-27-24-22(20)25(29-15-28-24)30-18-11-9-17(10-12-18)13-21(31)33-26(2,3)4;19-14-4-2-1-3-12(14)16(25)13-8-21-17-15(13)18(23-9-22-17)24-11-6-5-10(20)7-11/h2*2-5,16-20H,6-15H2,1H3,(H2,30,31,32,33);2-3,7-8,15-19H,4-6,9-14H2,1H3,(H,32,35)(H2,29,30,31,33);2-5,14-18H,6-13H2,1H3,(H,31,34)(H2,28,29,30,32);5-8,14-15,17-18H,9-13H2,1-4H3,(H2,27,28,29,30);1-4,8-11H,5-7,20H2,(H2,21,22,23,24)/t;;;17-,18+;;10-,11+/m...0.0/s1
• InChIKey: RFWRDLYXPVSYNB-ANESKELZSA-N
• XLogP: 27.78
• TPSA: 581.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2824.61
LogP ≤ 5	27.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide?

The IUPAC name of [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide (CID 160614283) is [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide.

What is the SMILES notation for [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide?

The canonical SMILES for [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide is CN1CCC(CC(=O)CC2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)CC1.CN1CCC(CC(=O)CC2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)CC1.CN1CCC(CC(=O)NC2CCCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)C2)CC1.CN1CCC(CC(=O)N[C@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)C2)CC1.Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CC(=O)OC(C)(C)C)CC3)c12.N[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)C1.

What is the InChIKey of [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide?

The InChIKey is RFWRDLYXPVSYNB-ANESKELZSA-N. The full InChI is InChI=1S/2C28H34ClN5O2.C27H33ClN6O2.C26H31ClN6O2.C26H32N4O3.C18H18ClN5O/c2*1-34-12-10-19(11-13-34)15-21(35)14-18-6-8-20(9-7-18)33-28-25-23(16-30-27(25)31-17-32-28)26(36)22-4-2-3-5-24(22)29;1-34-11-9-17(10-12-34)13-23(35)32-18-5-4-6-19(14-18)33-27-24-21(15-29-26(24)30-16-31-27)25(36)20-7-2-3-8-22(20)28;1-33-10-8-16(9-11-33)12-22(34)31-17-6-7-18(13-17)32-26-23-20(14-28-25(23)29-15-30-26)24(35)19-4-2-3-5-21(19)27;1-16-7-5-6-8-19(16)23(32)20-14-27-24-22(20)25(29-15-28-24)30-18-11-9-17(10-12-18)13-21(31)33-26(2,3)4;19-14-4-2-1-3-12(14)16(25)13-8-21-17-15(13)18(23-9-22-17)24-11-6-5-10(20)7-11/h2*2-5,16-20H,6-15H2,1H3,(H2,30,31,32,33);2-3,7-8,15-19H,4-6,9-14H2,1H3,(H,32,35)(H2,29,30,31,33);2-5,14-18H,6-13H2,1H3,(H,31,34)(H2,28,29,30,32);5-8,14-15,17-18H,9-13H2,1-4H3,(H2,27,28,29,30);1-4,8-11H,5-7,20H2,(H2,21,22,23,24)/t;;;17-,18+;;10-,11+/m...0.0/s1.

What are the key properties of [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide?

[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 2824.61 g/mol, XLogP of 27.78, 40 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 160614283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).