N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C35H47F4N9O3 — CID 178145826

About N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 178145826) has the molecular formula C35H47F4N9O3 and a molecular weight of 717.81 g/mol. Its IUPAC name is N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 178145826
• Molecular Formula: C35H47F4N9O3
• Molecular Weight: 717.81 g/mol
• Exact Mass: 717.37
• IUPAC Name: N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCC(F)(F)CC2)C(=O)N(C(C)C)C3)c(OC(F)F)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C35H47F4N9O3/c1-5-30(49)41-26-18-27(29(51-32(36)37)19-28(26)46-12-8-24(9-13-46)45-16-14-44(4)15-17-45)42-33-40-20-23-21-47(22(2)3)34(50)48(31(23)43-33)25-6-10-35(38,39)11-7-25/h5,18-20,22,24-25,32H,1,6-17,21H2,2-4H3,(H,41,49)(H,40,42,43)
• InChIKey: HQMCLRGJCSLTAW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 109.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.81
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 178145826) is N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCC(F)(F)CC2)C(=O)N(C(C)C)C3)c(OC(F)F)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is HQMCLRGJCSLTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F4N9O3/c1-5-30(49)41-26-18-27(29(51-32(36)37)19-28(26)46-12-8-24(9-13-46)45-16-14-44(4)15-17-45)42-33-40-20-23-21-47(22(2)3)34(50)48(31(23)43-33)25-6-10-35(38,39)11-7-25/h5,18-20,22,24-25,32H,1,6-17,21H2,2-4H3,(H,41,49)(H,40,42,43).

What are the key properties of N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 717.81 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 178145826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).