1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H30ClF4N7O2 — CID 146624931

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3(C)C[C@@H](F)CN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C28H30ClF4N7O2/c1-4-23(41)39-7-9-40(10-8-39)25-18-11-20(29)17(24-19(28(31,32)33)5-6-22(34)36-24)12-21(18)35-26(37-25)42-15-27(2)13-16(30)14-38(27)3/h4-6,11-12,16H,1,7-10,13-15H2,2-3H3,(H2,34,36)/t16-,27?/m1/s1
InChIKeyNQDBVEROZNHYBH-DKEDTHNGSA-N
MW608.04 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624931) has the molecular formula C28H30ClF4N7O2 and a molecular weight of 608.04 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624931
Molecular FormulaC28H30ClF4N7O2
Molecular Weight608.04 g/mol
Exact Mass607.21
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3(C)C[C@@H](F)CN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C28H30ClF4N7O2/c1-4-23(41)39-7-9-40(10-8-39)25-18-11-20(29)17(24-19(28(31,32)33)5-6-22(34)36-24)12-21(18)35-26(37-25)42-15-27(2)13-16(30)14-38(27)3/h4-6,11-12,16H,1,7-10,13-15H2,2-3H3,(H2,34,36)/t16-,27?/m1/s1
InChIKeyNQDBVEROZNHYBH-DKEDTHNGSA-N
XLogP4.59
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.04
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624931) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3(C)C[C@@H](F)CN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NQDBVEROZNHYBH-DKEDTHNGSA-N. The full InChI is InChI=1S/C28H30ClF4N7O2/c1-4-23(41)39-7-9-40(10-8-39)25-18-11-20(29)17(24-19(28(31,32)33)5-6-22(34)36-24)12-21(18)35-26(37-25)42-15-27(2)13-16(30)14-38(27)3/h4-6,11-12,16H,1,7-10,13-15H2,2-3H3,(H2,34,36)/t16-,27?/m1/s1.
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 608.04 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).