(1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide

C27H29Cl2N5O6 — CID 142732433

About (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide

(1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide (PubChem CID 142732433) has the molecular formula C27H29Cl2N5O6 and a molecular weight of 590.46 g/mol. Its IUPAC name is (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
• PubChem CID: 142732433
• Molecular Formula: C27H29Cl2N5O6
• Molecular Weight: 590.46 g/mol
• Exact Mass: 589.15
• IUPAC Name: (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
• SMILES: C=CC(=O)N[C@H]1C[C@@H](C(=O)N(OC)OC)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C27H29Cl2N5O6/c1-6-22(35)31-18-10-15(26(36)34(39-4)40-5)11-19(18)33-27-30-13-16-9-14(7-8-17(16)32-27)23-24(28)20(37-2)12-21(38-3)25(23)29/h6-9,12-13,15,18-19H,1,10-11H2,2-5H3,(H,31,35)(H,30,32,33)/t15-,18+,19-/m1/s1
• InChIKey: QJKQUXAZHGFRPY-AYOQOUSVSA-N
• XLogP: 4.43
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.46
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide?

The IUPAC name of (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide (CID 142732433) is (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide.

What is the SMILES notation for (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide?

The canonical SMILES for (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide is C=CC(=O)N[C@H]1C[C@@H](C(=O)N(OC)OC)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.

What is the InChIKey of (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide?

The InChIKey is QJKQUXAZHGFRPY-AYOQOUSVSA-N. The full InChI is InChI=1S/C27H29Cl2N5O6/c1-6-22(35)31-18-10-15(26(36)34(39-4)40-5)11-19(18)33-27-30-13-16-9-14(7-8-17(16)32-27)23-24(28)20(37-2)12-21(38-3)25(23)29/h6-9,12-13,15,18-19H,1,10-11H2,2-5H3,(H,31,35)(H,30,32,33)/t15-,18+,19-/m1/s1.

What are the key properties of (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide?

(1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide has a molecular weight of 590.46 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 142732433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).