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

C36H47F5N8O3 — CID 178145851

About N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-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)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxy-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 178145851) has the molecular formula C36H47F5N8O3 and a molecular weight of 734.82 g/mol. Its IUPAC name is N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-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)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxy-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 178145851
• Molecular Formula: C36H47F5N8O3
• Molecular Weight: 734.82 g/mol
• Exact Mass: 734.37
• IUPAC Name: N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-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@@H](CC)C(F)(F)F)C3)c(OC)cc1N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C36H47F5N8O3/c1-4-30(36(39,40)41)48-22-23-21-42-33(45-32(23)49(34(48)51)25-9-13-35(37,38)14-10-25)44-27-19-26(43-31(50)5-2)28(20-29(27)52-3)47-17-11-24(12-18-47)46-15-7-6-8-16-46/h5,19-21,24-25,30H,2,4,6-18,22H2,1,3H3,(H,43,50)(H,42,44,45)/t30-/m0/s1
• InChIKey: QBGWYOJJLKCCJX-PMERELPUSA-N
• XLogP: 7.47
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.82
LogP ≤ 5	7.47
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-[(2S)-1,1,1-trifluorobutan-2-yl]-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)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxy-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 178145851) is N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-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)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-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)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-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@@H](CC)C(F)(F)F)C3)c(OC)cc1N1CCC(N2CCCCC2)CC1.

What is the InChIKey of N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-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 QBGWYOJJLKCCJX-PMERELPUSA-N. The full InChI is InChI=1S/C36H47F5N8O3/c1-4-30(36(39,40)41)48-22-23-21-42-33(45-32(23)49(34(48)51)25-9-13-35(37,38)14-10-25)44-27-19-26(43-31(50)5-2)28(20-29(27)52-3)47-17-11-24(12-18-47)46-15-7-6-8-16-46/h5,19-21,24-25,30H,2,4,6-18,22H2,1,3H3,(H,43,50)(H,42,44,45)/t30-/m0/s1.

What are the key properties of N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-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)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-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 734.82 g/mol, XLogP of 7.47, 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-[(2S)-1,1,1-trifluorobutan-2-yl]-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 178145851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).