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

C31H40F4N8O3 — CID 178145719

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-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide (PubChem CID 178145719) has the molecular formula C31H40F4N8O3 and a molecular weight of 648.71 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-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 178145719
• Molecular Formula: C31H40F4N8O3
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.32
• 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-[(3R)-3-(dimethylamino)pyrrolidin-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)cc1N1CC[C@@H](N(C)C)C1
• InChI: InChI=1S/C31H40F4N8O3/c1-6-26(44)37-22-13-23(25(46-28(32)33)14-24(22)41-12-9-21(17-41)40(4)5)38-29-36-15-19-16-42(18(2)3)30(45)43(27(19)39-29)20-7-10-31(34,35)11-8-20/h6,13-15,18,20-21,28H,1,7-12,16-17H2,2-5H3,(H,37,44)(H,36,38,39)/t21-/m1/s1
• InChIKey: BTEHCFLDAWTUIL-OAQYLSRUSA-N
• XLogP: 5.81
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide (CID 178145719) 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-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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)cc1N1CC[C@@H](N(C)C)C1.

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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is BTEHCFLDAWTUIL-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H40F4N8O3/c1-6-26(44)37-22-13-23(25(46-28(32)33)14-24(22)41-12-9-21(17-41)40(4)5)38-29-36-15-19-16-42(18(2)3)30(45)43(27(19)39-29)20-7-10-31(34,35)11-8-20/h6,13-15,18,20-21,28H,1,7-12,16-17H2,2-5H3,(H,37,44)(H,36,38,39)/t21-/m1/s1.

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-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 648.71 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 178145719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).