tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C62H81ClN16O10 — CID 158708615

About tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158708615) has the molecular formula C62H81ClN16O10 and a molecular weight of 1245.88 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 158708615
• Molecular Formula: C62H81ClN16O10
• Molecular Weight: 1245.88 g/mol
• Exact Mass: 1244.60
• IUPAC Name: tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc(N)nc1)C(=O)O2.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CCN(C(=O)OC(C)(C)C)CC5)OC4=O)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C31H40N8O5.C17H24N4O4.C14H17ClN4O/c1-30(2,3)43-28(41)37-14-12-31(13-15-37)19-38(29(42)44-31)22-10-11-24(32-18-22)34-27-33-17-20-16-23(26(40)36(4)5)39(25(20)35-27)21-8-6-7-9-21;1-16(2,3)24-14(22)20-8-6-17(7-9-20)11-21(15(23)25-17)12-4-5-13(18)19-10-12;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h10-11,16-18,21H,6-9,12-15,19H2,1-5H3,(H,32,33,34,35);4-5,10H,6-9,11H2,1-3H3,(H2,18,19);7-8,10H,3-6H2,1-2H3
• InChIKey: IIKYEMPKFSNAOW-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 284.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.88
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 158708615) is tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc(N)nc1)C(=O)O2.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CCN(C(=O)OC(C)(C)C)CC5)OC4=O)cn3)nc2n1C1CCCC1.

What is the InChIKey of tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is IIKYEMPKFSNAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O5.C17H24N4O4.C14H17ClN4O/c1-30(2,3)43-28(41)37-14-12-31(13-15-37)19-38(29(42)44-31)22-10-11-24(32-18-22)34-27-33-17-20-16-23(26(40)36(4)5)39(25(20)35-27)21-8-6-7-9-21;1-16(2,3)24-14(22)20-8-6-17(7-9-20)11-21(15(23)25-17)12-4-5-13(18)19-10-12;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h10-11,16-18,21H,6-9,12-15,19H2,1-5H3,(H,32,33,34,35);4-5,10H,6-9,11H2,1-3H3,(H2,18,19);7-8,10H,3-6H2,1-2H3.

What are the key properties of tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1245.88 g/mol, XLogP of 10.40, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158708615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).