1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C30H34ClF4N7O2 — CID 167069562

About 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167069562) has the molecular formula C30H34ClF4N7O2 and a molecular weight of 636.09 g/mol. Its IUPAC name is 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167069562
• Molecular Formula: C30H34ClF4N7O2
• Molecular Weight: 636.09 g/mol
• Exact Mass: 635.24
• IUPAC Name: 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H34ClF4N7O2/c1-6-22(43)41-7-8-42(17(4)13-41)28-19-11-20(31)23(27-24(30(33,34)35)16(3)10-21(36)37-27)25(32)26(19)38-29(39-28)44-14-18-9-15(2)12-40(18)5/h6,10-11,15,17-18H,1,7-9,12-14H2,2-5H3,(H2,36,37)/t15?,17-,18-/m0/s1
• InChIKey: MOYVJUPLIPQUMH-BEEDKBRMSA-N
• XLogP: 5.34
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.09
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 167069562) is 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is MOYVJUPLIPQUMH-BEEDKBRMSA-N. The full InChI is InChI=1S/C30H34ClF4N7O2/c1-6-22(43)41-7-8-42(17(4)13-41)28-19-11-20(31)23(27-24(30(33,34)35)16(3)10-21(36)37-27)25(32)26(19)38-29(39-28)44-14-18-9-15(2)12-40(18)5/h6,10-11,15,17-18H,1,7-9,12-14H2,2-5H3,(H2,36,37)/t15?,17-,18-/m0/s1.

What are the key properties of 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 636.09 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167069562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).