N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C28H32Cl2N6O5 — CID 139456493

About N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139456493) has the molecular formula C28H32Cl2N6O5 and a molecular weight of 603.51 g/mol. Its IUPAC name is N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139456493
• Molecular Formula: C28H32Cl2N6O5
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.18
• IUPAC Name: N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCOCC3)c2n1
• InChI: InChI=1S/C28H32Cl2N6O5/c1-4-22(37)33-18-13-41-14-19(18)35-28-32-12-16-9-17(23-24(29)20(38-2)10-21(39-3)25(23)30)34-27(26(16)36-28)31-11-15-5-7-40-8-6-15/h4,9-10,12,15,18-19H,1,5-8,11,13-14H2,2-3H3,(H,31,34)(H,33,37)(H,32,35,36)/t18-,19?/m0/s1
• InChIKey: MZNVFOQSDLPLAJ-OYKVQYDMSA-N
• XLogP: 4.34
• TPSA: 128.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	4.34
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-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139456493) is N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCOCC3)c2n1.

What is the InChIKey of N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is MZNVFOQSDLPLAJ-OYKVQYDMSA-N. The full InChI is InChI=1S/C28H32Cl2N6O5/c1-4-22(37)33-18-13-41-14-19(18)35-28-32-12-16-9-17(23-24(29)20(38-2)10-21(39-3)25(23)30)34-27(26(16)36-28)31-11-15-5-7-40-8-6-15/h4,9-10,12,15,18-19H,1,5-8,11,13-14H2,2-3H3,(H,31,34)(H,33,37)(H,32,35,36)/t18-,19?/m0/s1.

What are the key properties of N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 603.51 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139456493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).