N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine

C26H27ClN6O — CID 155560034

IUPACN-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine
SMILESCOc1ccc(Nc2ccnc3cc(-c4cnc(N5CCCN(C)CC5)nc4)ccc23)cc1Cl
InChIInChI=1S/C26H27ClN6O/c1-32-10-3-11-33(13-12-32)26-29-16-19(17-30-26)18-4-6-21-23(8-9-28-24(21)14-18)31-20-5-7-25(34-2)22(27)15-20/h4-9,14-17H,3,10-13H2,1-2H3,(H,28,31)
InChIKeyQJGWKNCJQWZSJT-UHFFFAOYSA-N
MW475.00 g/mol
LogP5.24
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine

N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine (PubChem CID 155560034) has the molecular formula C26H27ClN6O and a molecular weight of 475.00 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine
PubChem CID155560034
Molecular FormulaC26H27ClN6O
Molecular Weight475.00 g/mol
Exact Mass474.19
IUPAC NameN-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine
SMILESCOc1ccc(Nc2ccnc3cc(-c4cnc(N5CCCN(C)CC5)nc4)ccc23)cc1Cl
InChIInChI=1S/C26H27ClN6O/c1-32-10-3-11-33(13-12-32)26-29-16-19(17-30-26)18-4-6-21-23(8-9-28-24(21)14-18)31-20-5-7-25(34-2)22(27)15-20/h4-9,14-17H,3,10-13H2,1-2H3,(H,28,31)
InChIKeyQJGWKNCJQWZSJT-UHFFFAOYSA-N
XLogP5.24
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine (CID 155560034) is N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine is COc1ccc(Nc2ccnc3cc(-c4cnc(N5CCCN(C)CC5)nc4)ccc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine?
The InChIKey is QJGWKNCJQWZSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O/c1-32-10-3-11-33(13-12-32)26-29-16-19(17-30-26)18-4-6-21-23(8-9-28-24(21)14-18)31-20-5-7-25(34-2)22(27)15-20/h4-9,14-17H,3,10-13H2,1-2H3,(H,28,31).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine?
N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine has a molecular weight of 475.00 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine is sourced from PubChem (CID 155560034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).