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

C28H29F2N7O5 — CID 139385597

About N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 139385597) has the molecular formula C28H29F2N7O5 and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 139385597
• Molecular Formula: C28H29F2N7O5
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.22
• IUPAC Name: N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-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(CCO)c3)c2n1
• InChI: InChI=1S/C28H29F2N7O5/c1-4-22(39)33-17-5-8-42-14-19(17)35-28-31-11-15-9-18(23-24(29)20(40-2)10-21(41-3)25(23)30)34-27(26(15)36-28)16-12-32-37(13-16)6-7-38/h4,9-13,17,19,38H,1,5-8,14H2,2-3H3,(H,33,39)(H,31,35,36)/t17-,19+/m0/s1
• InChIKey: FVTNGCGXTAPARL-PKOBYXMFSA-N
• XLogP: 2.71
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	2.71
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-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 139385597) is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-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(CCO)c3)c2n1.

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

The InChIKey is FVTNGCGXTAPARL-PKOBYXMFSA-N. The full InChI is InChI=1S/C28H29F2N7O5/c1-4-22(39)33-17-5-8-42-14-19(17)35-28-31-11-15-9-18(23-24(29)20(40-2)10-21(41-3)25(23)30)34-27(26(15)36-28)16-12-32-37(13-16)6-7-38/h4,9-13,17,19,38H,1,5-8,14H2,2-3H3,(H,33,39)(H,31,35,36)/t17-,19+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 581.58 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 139385597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).