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

C28H30Cl2N8O4 — CID 139385128

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

N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 139385128) has the molecular formula C28H30Cl2N8O4 and a molecular weight of 613.51 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 139385128
• Molecular Formula: C28H30Cl2N8O4
• Molecular Weight: 613.51 g/mol
• Exact Mass: 612.18
• IUPAC Name: N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(NCc3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C28H30Cl2N8O4/c1-5-23(39)35-17-6-7-42-14-19(17)34-22-8-16-18(12-31-22)36-28(37-27(16)32-10-15-11-33-38(2)13-15)24-25(29)20(40-3)9-21(41-4)26(24)30/h5,8-9,11-13,17,19H,1,6-7,10,14H2,2-4H3,(H,31,34)(H,35,39)(H,32,36,37)/t17-,19+/m0/s1
• InChIKey: WCPWEYCGXDUJLS-PKOBYXMFSA-N
• XLogP: 4.23
• TPSA: 137.34 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	613.51
LogP ≤ 5	4.23
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-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide (CID 139385128) is N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(NCc3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

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

The InChIKey is WCPWEYCGXDUJLS-PKOBYXMFSA-N. The full InChI is InChI=1S/C28H30Cl2N8O4/c1-5-23(39)35-17-6-7-42-14-19(17)34-22-8-16-18(12-31-22)36-28(37-27(16)32-10-15-11-33-38(2)13-15)24-25(29)20(40-3)9-21(41-4)26(24)30/h5,8-9,11-13,17,19H,1,6-7,10,14H2,2-4H3,(H,31,34)(H,35,39)(H,32,36,37)/t17-,19+/m0/s1.

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

N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 613.51 g/mol, XLogP of 4.23, 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-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 139385128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).