N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

C32H31F2N7O5 — CID 154940266

About N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 154940266) has the molecular formula C32H31F2N7O5 and a molecular weight of 631.64 g/mol. Its IUPAC name is N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 154940266
• Molecular Formula: C32H31F2N7O5
• Molecular Weight: 631.64 g/mol
• Exact Mass: 631.24
• IUPAC Name: N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)c(NC3CC3)nc2n1
• InChI: InChI=1S/C32H31F2N7O5/c1-4-25(42)37-22-14-19(41-9-11-46-12-10-41)7-8-21(22)38-32-35-16-17-13-20(31(36-18-5-6-18)39-30(17)40-32)29(43)26-27(33)23(44-2)15-24(45-3)28(26)34/h4,7-8,13-16,18H,1,5-6,9-12H2,2-3H3,(H,37,42)(H2,35,36,38,39,40)
• InChIKey: IJSZAMZVYXYQBB-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 139.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (CID 154940266) is N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)c(NC3CC3)nc2n1.

What is the InChIKey of N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is IJSZAMZVYXYQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O5/c1-4-25(42)37-22-14-19(41-9-11-46-12-10-41)7-8-21(22)38-32-35-16-17-13-20(31(36-18-5-6-18)39-30(17)40-32)29(43)26-27(33)23(44-2)15-24(45-3)28(26)34/h4,7-8,13-16,18H,1,5-6,9-12H2,2-3H3,(H,37,42)(H2,35,36,38,39,40).

What are the key properties of N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 631.64 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 154940266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).