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

C27H32Cl2N6O4 — CID 139456674

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

1-[[(3R,4S)-4-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol (PubChem CID 139456674) has the molecular formula C27H32Cl2N6O4 and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-[[(3R,4S)-4-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)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-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol
• PubChem CID: 139456674
• Molecular Formula: C27H32Cl2N6O4
• Molecular Weight: 575.50 g/mol
• Exact Mass: 574.19
• IUPAC Name: 1-[[(3R,4S)-4-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)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(N[C@@H](C)C3CC3)c2n1
• InChI: InChI=1S/C27H32Cl2N6O4/c1-5-21(36)32-17-11-39-12-18(17)34-27-30-10-15-8-16(22-23(28)19(37-3)9-20(38-4)24(22)29)33-26(25(15)35-27)31-13(2)14-6-7-14/h5,8-10,13-14,17-18,21,32,36H,1,6-7,11-12H2,2-4H3,(H,31,33)(H,30,34,35)/t13-,17-,18+,21?/m0/s1
• InChIKey: JILZKUZPBYEUAH-NHAGYWFFSA-N
• XLogP: 4.50
• TPSA: 122.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)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-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol (CID 139456674) is 1-[[(3R,4S)-4-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)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-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)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-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)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(N[C@@H](C)C3CC3)c2n1.

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

The InChIKey is JILZKUZPBYEUAH-NHAGYWFFSA-N. The full InChI is InChI=1S/C27H32Cl2N6O4/c1-5-21(36)32-17-11-39-12-18(17)34-27-30-10-15-8-16(22-23(28)19(37-3)9-20(38-4)24(22)29)33-26(25(15)35-27)31-13(2)14-6-7-14/h5,8-10,13-14,17-18,21,32,36H,1,6-7,11-12H2,2-4H3,(H,31,33)(H,30,34,35)/t13-,17-,18+,21?/m0/s1.

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

1-[[(3R,4S)-4-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol has a molecular weight of 575.50 g/mol, XLogP of 4.50, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,4S)-4-[[8-[[(1S)-1-cyclopropylethyl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]amino]prop-2-en-1-ol is sourced from PubChem (CID 139456674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).