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

C35H45F5N8O3 — CID 178145686

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

N-[5-[[1-(4,4-difluorocyclohexyl)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 178145686) has the molecular formula C35H45F5N8O3 and a molecular weight of 720.79 g/mol. Its IUPAC name is N-[5-[[1-(4,4-difluorocyclohexyl)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[1-(4,4-difluorocyclohexyl)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 178145686
• Molecular Formula: C35H45F5N8O3
• Molecular Weight: 720.79 g/mol
• Exact Mass: 720.35
• IUPAC Name: N-[5-[[1-(4,4-difluorocyclohexyl)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCC(F)(F)CC2)C(=O)N(C(C)CF)C3)c(OC(F)F)cc1N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C35H45F5N8O3/c1-3-30(49)42-26-17-27(29(51-32(37)38)18-28(26)46-15-9-24(10-16-46)45-13-5-4-6-14-45)43-33-41-20-23-21-47(22(2)19-36)34(50)48(31(23)44-33)25-7-11-35(39,40)12-8-25/h3,17-18,20,22,24-25,32H,1,4-16,19,21H2,2H3,(H,42,49)(H,41,43,44)
• InChIKey: AOPKAGMDUYAAHV-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.79
LogP ≤ 5	7.08
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)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[1-(4,4-difluorocyclohexyl)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 178145686) is N-[5-[[1-(4,4-difluorocyclohexyl)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[1-(4,4-difluorocyclohexyl)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCC(F)(F)CC2)C(=O)N(C(C)CF)C3)c(OC(F)F)cc1N1CCC(N2CCCCC2)CC1.

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

The InChIKey is AOPKAGMDUYAAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F5N8O3/c1-3-30(49)42-26-17-27(29(51-32(37)38)18-28(26)46-15-9-24(10-16-46)45-13-5-4-6-14-45)43-33-41-20-23-21-47(22(2)19-36)34(50)48(31(23)44-33)25-7-11-35(39,40)12-8-25/h3,17-18,20,22,24-25,32H,1,4-16,19,21H2,2H3,(H,42,49)(H,41,43,44).

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

N-[5-[[1-(4,4-difluorocyclohexyl)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 720.79 g/mol, XLogP of 7.08, 11 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)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 178145686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).