N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide

C27H22ClN7O — CID 59458016

IUPACN-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(Cl)cc45)cc3)cc2)nc(N)n1
InChIInChI=1S/C27H22ClN7O/c1-16-14-25(35-27(29)31-16)33-20-7-9-21(10-8-20)34-26(36)17-2-5-19(6-3-17)32-24-12-13-30-23-11-4-18(28)15-22(23)24/h2-15H,1H3,(H,30,32)(H,34,36)(H3,29,31,33,35)
InChIKeyTYCCKQUJBHONFV-UHFFFAOYSA-N
MW495.97 g/mol
LogP6.31
Rot. Bonds6

About N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide

N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide (PubChem CID 59458016) has the molecular formula C27H22ClN7O and a molecular weight of 495.97 g/mol. Its IUPAC name is N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide
PubChem CID59458016
Molecular FormulaC27H22ClN7O
Molecular Weight495.97 g/mol
Exact Mass495.16
IUPAC NameN-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(Cl)cc45)cc3)cc2)nc(N)n1
InChIInChI=1S/C27H22ClN7O/c1-16-14-25(35-27(29)31-16)33-20-7-9-21(10-8-20)34-26(36)17-2-5-19(6-3-17)32-24-12-13-30-23-11-4-18(28)15-22(23)24/h2-15H,1H3,(H,30,32)(H,34,36)(H3,29,31,33,35)
InChIKeyTYCCKQUJBHONFV-UHFFFAOYSA-N
XLogP6.31
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide (CID 59458016) is N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide is Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(Cl)cc45)cc3)cc2)nc(N)n1.
What is the InChIKey of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide?
The InChIKey is TYCCKQUJBHONFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O/c1-16-14-25(35-27(29)31-16)33-20-7-9-21(10-8-20)34-26(36)17-2-5-19(6-3-17)32-24-12-13-30-23-11-4-18(28)15-22(23)24/h2-15H,1H3,(H,30,32)(H,34,36)(H3,29,31,33,35).
What are the key properties of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide?
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide has a molecular weight of 495.97 g/mol, XLogP of 6.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 59458016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).