bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C93H129ClN28O9 — CID 158050378

About bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158050378) has the molecular formula C93H129ClN28O9 and a molecular weight of 1818.69 g/mol. Its IUPAC name is bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 158050378
• Molecular Formula: C93H129ClN28O9
• Molecular Weight: 1818.69 g/mol
• Exact Mass: 1817.02
• IUPAC Name: bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.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
• InChI: InChI=1S/C28H38N8O3.C23H30N8O.C14H17ClN4O.2C14H22N4O2/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;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;2*1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,29,30,31,32);7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);7-8,10H,3-6H2,1-2H3;2*4-5,10H,6-9H2,1-3H3,(H2,15,16)
• InChIKey: FJKGVLXNRXZPTN-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 394.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.69
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 158050378) is bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.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.

What is the InChIKey of bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is FJKGVLXNRXZPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3.C23H30N8O.C14H17ClN4O.2C14H22N4O2/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;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;2*1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,29,30,31,32);7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);7-8,10H,3-6H2,1-2H3;2*4-5,10H,6-9H2,1-3H3,(H2,15,16).

What are the key properties of bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1818.69 g/mol, XLogP of 13.58, 14 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158050378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).