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

C28H31Cl2N5O3 — CID 163447691

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

(1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide (PubChem CID 163447691) has the molecular formula C28H31Cl2N5O3 and a molecular weight of 556.49 g/mol. Its IUPAC name is (1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
• PubChem CID: 163447691
• Molecular Formula: C28H31Cl2N5O3
• Molecular Weight: 556.49 g/mol
• Exact Mass: 555.18
• IUPAC Name: (1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
• SMILES: C=CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(CC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C28H31Cl2N5O3/c1-6-15-13-22(38-5)26(30)24(25(15)29)16-8-9-19-18(10-16)14-31-28(33-19)34-21-12-17(27(37)35(3)4)11-20(21)32-23(36)7-2/h7-10,13-14,17,20-21H,2,6,11-12H2,1,3-5H3,(H,32,36)(H,31,33,34)/t17-,20+,21-/m1/s1
• InChIKey: NZOJYBCJYGCDAO-JRGCBEDISA-N
• XLogP: 5.12
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide (CID 163447691) is (1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide.

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

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

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

The InChIKey is NZOJYBCJYGCDAO-JRGCBEDISA-N. The full InChI is InChI=1S/C28H31Cl2N5O3/c1-6-15-13-22(38-5)26(30)24(25(15)29)16-8-9-19-18(10-16)14-31-28(33-19)34-21-12-17(27(37)35(3)4)11-20(21)32-23(36)7-2/h7-10,13-14,17,20-21H,2,6,11-12H2,1,3-5H3,(H,32,36)(H,31,33,34)/t17-,20+,21-/m1/s1.

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

(1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide has a molecular weight of 556.49 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 163447691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).