bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane

C118H181ClN32O16 — CID 160753790

About bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane

bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane (PubChem CID 160753790) has the molecular formula C118H181ClN32O16 and a molecular weight of 2339.41 g/mol. Its IUPAC name is bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane.

Molecular Properties

• Compound Name: bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane
• PubChem CID: 160753790
• Molecular Formula: C118H181ClN32O16
• Molecular Weight: 2339.41 g/mol
• Exact Mass: 2337.40
• IUPAC Name: bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane
• SMILES: C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
• InChI: InChI=1S/C28H38N8O3.2C23H30N8O.C14H17ClN4O.C14H22N4O2.2C4H6O4.8CH4/c1-28(2,3)39-27(38)35-14-12-34(13-15-35)21-10-11-23(29-18-21)31-26-30-17-19-16-22(25(37)33(4)5)36(24(19)32-26)20-8-6-7-9-20;2*1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;2*5-3(6)1-2-4(7)8;;;;;;;;/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,29,30,31,32);2*7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);7-8,10H,3-6H2,1-2H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);2*1-2H2,(H,5,6)(H,7,8);8*1H4
• InChIKey: RXDVSLGLEJAQJE-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 563.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2339.41
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane?

The IUPAC name of bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane (CID 160753790) is bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane.

What is the SMILES notation for bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane?

The canonical SMILES for bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane is C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.

What is the InChIKey of bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane?

The InChIKey is RXDVSLGLEJAQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3.2C23H30N8O.C14H17ClN4O.C14H22N4O2.2C4H6O4.8CH4/c1-28(2,3)39-27(38)35-14-12-34(13-15-35)21-10-11-23(29-18-21)31-26-30-17-19-16-22(25(37)33(4)5)36(24(19)32-26)20-8-6-7-9-20;2*1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;2*5-3(6)1-2-4(7)8;;;;;;;;/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,29,30,31,32);2*7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);7-8,10H,3-6H2,1-2H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);2*1-2H2,(H,5,6)(H,7,8);8*1H4.

What are the key properties of bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane?

bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane has a molecular weight of 2339.41 g/mol, XLogP of 19.62, 24 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butanedioic acid);tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;bis(7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide);methane is sourced from PubChem (CID 160753790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).