2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C30H29ClF6N8O2 — CID 146624855

IUPAC2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C[C@@H]1CC#N
InChIInChI=1S/C30H29ClF6N8O2/c1-14-8-21(39)40-26(23(14)30(35,36)37)22-20(31)10-19-25(24(22)34)41-29(47-13-18-9-16(33)11-43(18)3)42-27(19)44-6-7-45(28(46)15(2)32)17(12-44)4-5-38/h8,10,16-18H,2,4,6-7,9,11-13H2,1,3H3,(H2,39,40)/t16-,17+,18+/m1/s1
InChIKeyWYVPGAHRCPBJQP-SQNIBIBYSA-N
MW683.06 g/mol
LogP5.23
Rot. Bonds7

About 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 146624855) has the molecular formula C30H29ClF6N8O2 and a molecular weight of 683.06 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID146624855
Molecular FormulaC30H29ClF6N8O2
Molecular Weight683.06 g/mol
Exact Mass682.20
IUPAC Name2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C[C@@H]1CC#N
InChIInChI=1S/C30H29ClF6N8O2/c1-14-8-21(39)40-26(23(14)30(35,36)37)22-20(31)10-19-25(24(22)34)41-29(47-13-18-9-16(33)11-43(18)3)42-27(19)44-6-7-45(28(46)15(2)32)17(12-44)4-5-38/h8,10,16-18H,2,4,6-7,9,11-13H2,1,3H3,(H2,39,40)/t16-,17+,18+/m1/s1
InChIKeyWYVPGAHRCPBJQP-SQNIBIBYSA-N
XLogP5.23
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.06
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 146624855) is 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is WYVPGAHRCPBJQP-SQNIBIBYSA-N. The full InChI is InChI=1S/C30H29ClF6N8O2/c1-14-8-21(39)40-26(23(14)30(35,36)37)22-20(31)10-19-25(24(22)34)41-29(47-13-18-9-16(33)11-43(18)3)42-27(19)44-6-7-45(28(46)15(2)32)17(12-44)4-5-38/h8,10,16-18H,2,4,6-7,9,11-13H2,1,3H3,(H2,39,40)/t16-,17+,18+/m1/s1.
What are the key properties of 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 683.06 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146624855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).