tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate

C60H80N14O7 — CID 158343151

About tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 158343151) has the molecular formula C60H80N14O7 and a molecular weight of 1109.39 g/mol. Its IUPAC name is tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 158343151
• Molecular Formula: C60H80N14O7
• Molecular Weight: 1109.39 g/mol
• Exact Mass: 1108.63
• IUPAC Name: tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: C=C(OCCCC)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O.Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12
• InChI: InChI=1S/C33H45N7O4.C27H35N7O3/c1-7-8-19-43-23(3)28-22(2)26-21-35-31(37-29(26)40(30(28)41)24-11-9-10-12-24)36-27-14-13-25(20-34-27)38-15-17-39(18-16-38)32(42)44-33(4,5)6;1-18-15-23(35)34(19-7-5-6-8-19)24-21(18)17-29-25(31-24)30-22-10-9-20(16-28-22)32-11-13-33(14-12-32)26(36)37-27(2,3)4/h13-14,20-21,24H,3,7-12,15-19H2,1-2,4-6H3,(H,34,35,36,37);9-10,15-17,19H,5-8,11-14H2,1-4H3,(H,28,29,30,31)
• InChIKey: GRKANSHHRSMGTD-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 220.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.39
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (CID 158343151) is tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is C=C(OCCCC)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O.Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12.

What is the InChIKey of tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is GRKANSHHRSMGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O4.C27H35N7O3/c1-7-8-19-43-23(3)28-22(2)26-21-35-31(37-29(26)40(30(28)41)24-11-9-10-12-24)36-27-14-13-25(20-34-27)38-15-17-39(18-16-38)32(42)44-33(4,5)6;1-18-15-23(35)34(19-7-5-6-8-19)24-21(18)17-29-25(31-24)30-22-10-9-20(16-28-22)32-11-13-33(14-12-32)26(36)37-27(2,3)4/h13-14,20-21,24H,3,7-12,15-19H2,1-2,4-6H3,(H,34,35,36,37);9-10,15-17,19H,5-8,11-14H2,1-4H3,(H,28,29,30,31).

What are the key properties of tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1109.39 g/mol, XLogP of 10.61, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 158343151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).