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

C29H35F5N8O4 — CID 178145807

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

N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 178145807) has the molecular formula C29H35F5N8O4 and a molecular weight of 654.64 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 178145807
• Molecular Formula: C29H35F5N8O4
• Molecular Weight: 654.64 g/mol
• Exact Mass: 654.27
• IUPAC Name: N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCOCC2)C(=O)N([C@@H](C)C(F)(F)F)C3)c(OC(F)F)cc1N1CCN(C)CC1
• InChI: InChI=1S/C29H35F5N8O4/c1-4-24(43)36-20-13-21(23(46-26(30)31)14-22(20)40-9-7-39(3)8-10-40)37-27-35-15-18-16-41(17(2)29(32,33)34)28(44)42(25(18)38-27)19-5-11-45-12-6-19/h4,13-15,17,19,26H,1,5-12,16H2,2-3H3,(H,36,43)(H,35,37,38)/t17-/m0/s1
• InChIKey: FNSKSUZBCWAUQQ-KRWDZBQOSA-N
• XLogP: 4.57
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	4.57
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-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 178145807) is N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCOCC2)C(=O)N([C@@H](C)C(F)(F)F)C3)c(OC(F)F)cc1N1CCN(C)CC1.

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

The InChIKey is FNSKSUZBCWAUQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H35F5N8O4/c1-4-24(43)36-20-13-21(23(46-26(30)31)14-22(20)40-9-7-39(3)8-10-40)37-27-35-15-18-16-41(17(2)29(32,33)34)28(44)42(25(18)38-27)19-5-11-45-12-6-19/h4,13-15,17,19,26H,1,5-12,16H2,2-3H3,(H,36,43)(H,35,37,38)/t17-/m0/s1.

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

N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 654.64 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 178145807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).