N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

C29H35F2N7O4 — CID 139385284

About N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 139385284) has the molecular formula C29H35F2N7O4 and a molecular weight of 583.64 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 139385284
• Molecular Formula: C29H35F2N7O4
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.27
• IUPAC Name: N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NC3CCN(C)CC3)c2n1
• InChI: InChI=1S/C29H35F2N7O4/c1-5-23(39)34-18-8-11-42-15-20(18)36-29-32-14-16-12-19(24-25(30)21(40-3)13-22(41-4)26(24)31)35-28(27(16)37-29)33-17-6-9-38(2)10-7-17/h5,12-14,17-18,20H,1,6-11,15H2,2-4H3,(H,33,35)(H,34,39)(H,32,36,37)/t18-,20+/m0/s1
• InChIKey: YIGIIVYVLUSFQU-AZUAARDMSA-N
• XLogP: 3.36
• TPSA: 122.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 139385284) is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NC3CCN(C)CC3)c2n1.

What is the InChIKey of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is YIGIIVYVLUSFQU-AZUAARDMSA-N. The full InChI is InChI=1S/C29H35F2N7O4/c1-5-23(39)34-18-8-11-42-15-20(18)36-29-32-14-16-12-19(24-25(30)21(40-3)13-22(41-4)26(24)31)35-28(27(16)37-29)33-17-6-9-38(2)10-7-17/h5,12-14,17-18,20H,1,6-11,15H2,2-4H3,(H,33,35)(H,34,39)(H,32,36,37)/t18-,20+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 583.64 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 139385284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).