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

C27H29Cl2N5O4 — CID 118043402

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

(1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide (PubChem CID 118043402) has the molecular formula C27H29Cl2N5O4 and a molecular weight of 558.47 g/mol. Its IUPAC name is (1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
• PubChem CID: 118043402
• Molecular Formula: C27H29Cl2N5O4
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.16
• IUPAC Name: (1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
• SMILES: C=CC(=O)NC1C[C@@H](C(=O)N(C)C)CC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C27H29Cl2N5O4/c1-6-22(35)31-18-10-15(26(36)34(2)3)11-19(18)33-27-30-13-16-9-14(7-8-17(16)32-27)23-24(28)20(37-4)12-21(38-5)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: AVEYEXURIZRGEG-VNCLNFNDSA-N
• XLogP: 4.57
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide (CID 118043402) is (1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide.

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

The canonical SMILES for (1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide is C=CC(=O)NC1C[C@@H](C(=O)N(C)C)CC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.

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

The InChIKey is AVEYEXURIZRGEG-VNCLNFNDSA-N. The full InChI is InChI=1S/C27H29Cl2N5O4/c1-6-22(35)31-18-10-15(26(36)34(2)3)11-19(18)33-27-30-13-16-9-14(7-8-17(16)32-27)23-24(28)20(37-4)12-21(38-5)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)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide?

(1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide has a molecular weight of 558.47 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 118043402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).