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

C35H47F3N8O3 — CID 178145705

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-methoxy-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-methoxy-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 178145705) has the molecular formula C35H47F3N8O3 and a molecular weight of 684.81 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-methoxy-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-methoxy-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 178145705
• Molecular Formula: C35H47F3N8O3
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.37
• 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-methoxy-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)cc1N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C35H47F3N8O3/c1-4-31(47)40-27-18-28(30(49-3)19-29(27)44-16-10-25(11-17-44)43-14-6-5-7-15-43)41-33-39-21-24-22-45(23(2)20-36)34(48)46(32(24)42-33)26-8-12-35(37,38)13-9-26/h4,18-19,21,23,25-26H,1,5-17,20,22H2,2-3H3,(H,40,47)(H,39,41,42)
• InChIKey: XFTRPUNFBOOPFQ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	6.49
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-methoxy-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-methoxy-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 178145705) 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-methoxy-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-methoxy-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-methoxy-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)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-methoxy-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The InChIKey is XFTRPUNFBOOPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N8O3/c1-4-31(47)40-27-18-28(30(49-3)19-29(27)44-16-10-25(11-17-44)43-14-6-5-7-15-43)41-33-39-21-24-22-45(23(2)20-36)34(48)46(32(24)42-33)26-8-12-35(37,38)13-9-26/h4,18-19,21,23,25-26H,1,5-17,20,22H2,2-3H3,(H,40,47)(H,39,41,42).

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-methoxy-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-methoxy-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 684.81 g/mol, XLogP of 6.49, 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)-3-[(2S)-1-fluoropropan-2-yl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxy-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 178145705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).