(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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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).