2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

C29H36F5N7O — CID 146380127

IUPAC2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(N4CCNC(CC#N)C4)c3CC2C)c1C(F)(F)F
InChIInChI=1S/C29H36F5N7O/c1-15-8-21-23(11-20(15)24-25(29(32,33)34)16(2)9-22(36)26(24)31)38-28(42-14-19-10-17(30)12-40(19)3)39-27(21)41-7-6-37-18(13-41)4-5-35/h9,15,17-20,37H,4,6-8,10-14,36H2,1-3H3/t15?,17-,18?,19+,20?/m1/s1
InChIKeyIQXOBTQXSWVKRU-FPQDQXHWSA-N
MW593.65 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 146380127) has the molecular formula C29H36F5N7O and a molecular weight of 593.65 g/mol. Its IUPAC name is 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID146380127
Molecular FormulaC29H36F5N7O
Molecular Weight593.65 g/mol
Exact Mass593.29
IUPAC Name2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(N4CCNC(CC#N)C4)c3CC2C)c1C(F)(F)F
InChIInChI=1S/C29H36F5N7O/c1-15-8-21-23(11-20(15)24-25(29(32,33)34)16(2)9-22(36)26(24)31)38-28(42-14-19-10-17(30)12-40(19)3)39-27(21)41-7-6-37-18(13-41)4-5-35/h9,15,17-20,37H,4,6-8,10-14,36H2,1-3H3/t15?,17-,18?,19+,20?/m1/s1
InChIKeyIQXOBTQXSWVKRU-FPQDQXHWSA-N
XLogP4.16
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.65
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 146380127) is 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(N4CCNC(CC#N)C4)c3CC2C)c1C(F)(F)F.
What is the InChIKey of 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is IQXOBTQXSWVKRU-FPQDQXHWSA-N. The full InChI is InChI=1S/C29H36F5N7O/c1-15-8-21-23(11-20(15)24-25(29(32,33)34)16(2)9-22(36)26(24)31)38-28(42-14-19-10-17(30)12-40(19)3)39-27(21)41-7-6-37-18(13-41)4-5-35/h9,15,17-20,37H,4,6-8,10-14,36H2,1-3H3/t15?,17-,18?,19+,20?/m1/s1.
What are the key properties of 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 593.65 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146380127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).