4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide

C42H54F2N12O4 — CID 170005381

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide (PubChem CID 170005381) has the molecular formula C42H54F2N12O4 and a molecular weight of 828.97 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide
• PubChem CID: 170005381
• Molecular Formula: C42H54F2N12O4
• Molecular Weight: 828.97 g/mol
• Exact Mass: 828.44
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NN2CCC(N3CC4(CCN(c5ncc(C6CCC(=O)NC6=O)cn5)CC4)C3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)CN2C
• InChI: InChI=1S/C42H54F2N12O4/c1-52-25-42(43,44)26-56(30-5-3-4-6-30)36-33(52)22-45-39(50-36)48-32-9-7-27(19-34(32)60-2)37(58)51-55-15-11-29(12-16-55)54-23-41(24-54)13-17-53(18-14-41)40-46-20-28(21-47-40)31-8-10-35(57)49-38(31)59/h7,9,19-22,29-31H,3-6,8,10-18,23-26H2,1-2H3,(H,51,58)(H,45,48,50)(H,49,57,59)
• InChIKey: UKYSBXBWRPDMEJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 164.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.97
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide (CID 170005381) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide is COc1cc(C(=O)NN2CCC(N3CC4(CCN(c5ncc(C6CCC(=O)NC6=O)cn5)CC4)C3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)CN2C.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide?

The InChIKey is UKYSBXBWRPDMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F2N12O4/c1-52-25-42(43,44)26-56(30-5-3-4-6-30)36-33(52)22-45-39(50-36)48-32-9-7-27(19-34(32)60-2)37(58)51-55-15-11-29(12-16-55)54-23-41(24-54)13-17-53(18-14-41)40-46-20-28(21-47-40)31-8-10-35(57)49-38(31)59/h7,9,19-22,29-31H,3-6,8,10-18,23-26H2,1-2H3,(H,51,58)(H,45,48,50)(H,49,57,59).

What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide has a molecular weight of 828.97 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 170005381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).