(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one

C30H34ClF4N7O3 — CID 146624877

IUPAC(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CO)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H34ClF4N7O3/c1-16-12-21(36)37-27(24(16)30(33,34)35)23-20(31)13-19-26(25(23)32)38-29(45-15-18-6-4-8-40(18)3)39-28(19)42-10-9-41(14-17(42)2)22(44)7-5-11-43/h5,7,12-13,17-18,43H,4,6,8-11,14-15H2,1-3H3,(H2,36,37)/b7-5+/t17-,18-/m0/s1
InChIKeyRVEKQMOKNDXYGB-KEEVIKFDSA-N
MW652.09 g/mol
LogP4.45
Rot. Bonds7

About (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one

(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one (PubChem CID 146624877) has the molecular formula C30H34ClF4N7O3 and a molecular weight of 652.09 g/mol. Its IUPAC name is (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one
PubChem CID146624877
Molecular FormulaC30H34ClF4N7O3
Molecular Weight652.09 g/mol
Exact Mass651.23
IUPAC Name(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CO)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H34ClF4N7O3/c1-16-12-21(36)37-27(24(16)30(33,34)35)23-20(31)13-19-26(25(23)32)38-29(45-15-18-6-4-8-40(18)3)39-28(19)42-10-9-41(14-17(42)2)22(44)7-5-11-43/h5,7,12-13,17-18,43H,4,6,8-11,14-15H2,1-3H3,(H2,36,37)/b7-5+/t17-,18-/m0/s1
InChIKeyRVEKQMOKNDXYGB-KEEVIKFDSA-N
XLogP4.45
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.09
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one with MolForge

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Related Compounds

Divarasib
CID 146624881
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 138611190
US11236068, Example 54
CID 146624813
US11236068, Example 76
CID 146624816
US11236068, Example 79a
CID 146624829
US11236068, Example 19
CID 146624830
US11236068, Example 83a
CID 146624847
US11236068, Example 41
CID 146624849
US11236068, Example 51
CID 146624852
US11236068, Example 83b
CID 146624855
US11236068, Example 68a
CID 146624863
US11236068, Example 81a
CID 146624868

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one (CID 146624877) is (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CO)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F.
What is the InChIKey of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one?
The InChIKey is RVEKQMOKNDXYGB-KEEVIKFDSA-N. The full InChI is InChI=1S/C30H34ClF4N7O3/c1-16-12-21(36)37-27(24(16)30(33,34)35)23-20(31)13-19-26(25(23)32)38-29(45-15-18-6-4-8-40(18)3)39-28(19)42-10-9-41(14-17(42)2)22(44)7-5-11-43/h5,7,12-13,17-18,43H,4,6,8-11,14-15H2,1-3H3,(H2,36,37)/b7-5+/t17-,18-/m0/s1.
What are the key properties of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one?
(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one has a molecular weight of 652.09 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-hydroxybut-2-en-1-one is sourced from PubChem (CID 146624877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).