(Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile

C38H51F2N5 — CID 170094884

IUPAC(Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile
SMILESCCCCC(C)(CCCC)CCc1nc(N2CCCC(C)C2)c2cc(C)c(-c3ccc(F)c(C)c3/C(C#N)=C(\C)N)c(F)c2n1
InChIInChI=1S/C38H51F2N5/c1-8-10-17-38(7,18-11-9-2)19-16-32-43-36-29(37(44-32)45-20-12-13-24(3)23-45)21-25(4)33(35(36)40)28-14-15-31(39)26(5)34(28)30(22-41)27(6)42/h14-15,21,24H,8-13,16-20,23,42H2,1-7H3/b30-27+
InChIKeyGGTHYHZUHRYDDG-KDJFERLWSA-N
MW615.86 g/mol
LogP9.96
Rot. Bonds12

About (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile

(Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile (PubChem CID 170094884) has the molecular formula C38H51F2N5 and a molecular weight of 615.86 g/mol. Its IUPAC name is (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile
PubChem CID170094884
Molecular FormulaC38H51F2N5
Molecular Weight615.86 g/mol
Exact Mass615.41
IUPAC Name(Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile
SMILESCCCCC(C)(CCCC)CCc1nc(N2CCCC(C)C2)c2cc(C)c(-c3ccc(F)c(C)c3/C(C#N)=C(\C)N)c(F)c2n1
InChIInChI=1S/C38H51F2N5/c1-8-10-17-38(7,18-11-9-2)19-16-32-43-36-29(37(44-32)45-20-12-13-24(3)23-45)21-25(4)33(35(36)40)28-14-15-31(39)26(5)34(28)30(22-41)27(6)42/h14-15,21,24H,8-13,16-20,23,42H2,1-7H3/b30-27+
InChIKeyGGTHYHZUHRYDDG-KDJFERLWSA-N
XLogP9.96
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile with MolForge

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Related Compounds

(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-2,4,6,8,10-pentaen-7-amine
CID 44577468
6-Methyl-7-(2-methylphenyl)quinazoline-2,4-diamine
CID 56662749
6-Methyl-7-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 56673137
7-(2-Ethylphenyl)-6-methylquinazoline-2,4-diamine
CID 56683111
4-(4-Methylpiperazin-1-yl)-7-phenylquinazolin-2-amine
CID 49841610
7-(2,6-Dimethylphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841611
4-[2-Amino-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]benzonitrile
CID 49841612
8-(2,6-Dimethylphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841721
N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 121453088
2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130418962
2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130419014
2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 130419016

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile (CID 170094884) is (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile is CCCCC(C)(CCCC)CCc1nc(N2CCCC(C)C2)c2cc(C)c(-c3ccc(F)c(C)c3/C(C#N)=C(\C)N)c(F)c2n1.
What is the InChIKey of (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile?
The InChIKey is GGTHYHZUHRYDDG-KDJFERLWSA-N. The full InChI is InChI=1S/C38H51F2N5/c1-8-10-17-38(7,18-11-9-2)19-16-32-43-36-29(37(44-32)45-20-12-13-24(3)23-45)21-25(4)33(35(36)40)28-14-15-31(39)26(5)34(28)30(22-41)27(6)42/h14-15,21,24H,8-13,16-20,23,42H2,1-7H3/b30-27+.
What are the key properties of (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile?
(Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile has a molecular weight of 615.86 g/mol, XLogP of 9.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile is sourced from PubChem (CID 170094884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).