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

C27H27F2N7O4 — CID 135180191

About N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 135180191) has the molecular formula C27H27F2N7O4 and a molecular weight of 551.55 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 135180191
• Molecular Formula: C27H27F2N7O4
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)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(-c3cnn(C)c3)c2n1
• InChI: InChI=1S/C27H27F2N7O4/c1-5-21(37)32-16-6-7-40-13-18(16)34-27-30-10-14-8-17(22-23(28)19(38-3)9-20(39-4)24(22)29)33-26(25(14)35-27)15-11-31-36(2)12-15/h5,8-12,16,18H,1,6-7,13H2,2-4H3,(H,32,37)(H,30,34,35)/t16-,18+/m0/s1
• InChIKey: LOTKEOZYCBZCOD-FUHWJXTLSA-N
• XLogP: 3.26
• TPSA: 125.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
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-methylpyrazol-4-yl)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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 135180191) is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)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-methylpyrazol-4-yl)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-methylpyrazol-4-yl)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(-c3cnn(C)c3)c2n1.

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

The InChIKey is LOTKEOZYCBZCOD-FUHWJXTLSA-N. The full InChI is InChI=1S/C27H27F2N7O4/c1-5-21(37)32-16-6-7-40-13-18(16)34-27-30-10-14-8-17(22-23(28)19(38-3)9-20(39-4)24(22)29)33-26(25(14)35-27)15-11-31-36(2)12-15/h5,8-12,16,18H,1,6-7,13H2,2-4H3,(H,32,37)(H,30,34,35)/t16-,18+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 551.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 135180191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).