N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide

C27H23N7O — CID 59457983

IUPACN-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide
SMILESCc1cc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)c2)nc(N)n1
InChIInChI=1S/C27H23N7O/c1-17-15-25(34-27(28)30-17)32-20-5-4-6-21(16-20)33-26(35)18-9-11-19(12-10-18)31-24-13-14-29-23-8-3-2-7-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
InChIKeyWSJHXZVJUNDCKJ-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.65
Rot. Bonds6

About N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide

N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide (PubChem CID 59457983) has the molecular formula C27H23N7O and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide
PubChem CID59457983
Molecular FormulaC27H23N7O
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC NameN-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide
SMILESCc1cc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)c2)nc(N)n1
InChIInChI=1S/C27H23N7O/c1-17-15-25(34-27(28)30-17)32-20-5-4-6-21(16-20)33-26(35)18-9-11-19(12-10-18)31-24-13-14-29-23-8-3-2-7-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
InChIKeyWSJHXZVJUNDCKJ-UHFFFAOYSA-N
XLogP5.65
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide?
The IUPAC name of N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide (CID 59457983) is N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide.
What is the SMILES notation for N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide?
The canonical SMILES for N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide is Cc1cc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)c2)nc(N)n1.
What is the InChIKey of N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide?
The InChIKey is WSJHXZVJUNDCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O/c1-17-15-25(34-27(28)30-17)32-20-5-4-6-21(16-20)33-26(35)18-9-11-19(12-10-18)31-24-13-14-29-23-8-3-2-7-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34).
What are the key properties of N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide?
N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide has a molecular weight of 461.53 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide is sourced from PubChem (CID 59457983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).