1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol

C28H31Cl2N7O4 — CID 139456734

About 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol

1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol (PubChem CID 139456734) has the molecular formula C28H31Cl2N7O4 and a molecular weight of 600.51 g/mol. Its IUPAC name is 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol
• PubChem CID: 139456734
• Molecular Formula: C28H31Cl2N7O4
• Molecular Weight: 600.51 g/mol
• Exact Mass: 599.18
• IUPAC Name: 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol
• SMILES: C=CC(O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3ccn(C)c3)c2n1
• InChI: InChI=1S/C28H31Cl2N7O4/c1-5-22(38)33-18-13-41-14-19(18)35-28-32-11-16-8-17(23-24(29)20(39-3)9-21(40-4)25(23)30)34-27(26(16)36-28)31-10-15-6-7-37(2)12-15/h5-9,11-12,18-19,22,33,38H,1,10,13-14H2,2-4H3,(H,31,34)(H,32,35,36)/t18-,19+,22?/m0/s1
• InChIKey: POMSJLZQPXSXLQ-ZKTCVHQMSA-N
• XLogP: 4.24
• TPSA: 127.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol?

The IUPAC name of 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol (CID 139456734) is 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol.

What is the SMILES notation for 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol?

The canonical SMILES for 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol is C=CC(O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3ccn(C)c3)c2n1.

What is the InChIKey of 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol?

The InChIKey is POMSJLZQPXSXLQ-ZKTCVHQMSA-N. The full InChI is InChI=1S/C28H31Cl2N7O4/c1-5-22(38)33-18-13-41-14-19(18)35-28-32-11-16-8-17(23-24(29)20(39-3)9-21(40-4)25(23)30)34-27(26(16)36-28)31-10-15-6-7-37(2)12-15/h5-9,11-12,18-19,22,33,38H,1,10,13-14H2,2-4H3,(H,31,34)(H,32,35,36)/t18-,19+,22?/m0/s1.

What are the key properties of 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol?

1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol has a molecular weight of 600.51 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrol-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol is sourced from PubChem (CID 139456734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).