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

C29H28N8O — CID 59458014

IUPACN-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(N(C)C)cc45)cc3)cc2)nc(N)n1
InChIInChI=1S/C29H28N8O/c1-18-16-27(36-29(30)32-18)34-21-8-10-22(11-9-21)35-28(38)19-4-6-20(7-5-19)33-26-14-15-31-25-13-12-23(37(2)3)17-24(25)26/h4-17H,1-3H3,(H,31,33)(H,35,38)(H3,30,32,34,36)
InChIKeyRYKZNTSPBNUUQR-UHFFFAOYSA-N
MW504.60 g/mol
LogP5.72
Rot. Bonds7

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

N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide (PubChem CID 59458014) has the molecular formula C29H28N8O and a molecular weight of 504.60 g/mol. Its IUPAC name is N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide
PubChem CID59458014
Molecular FormulaC29H28N8O
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC NameN-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(N(C)C)cc45)cc3)cc2)nc(N)n1
InChIInChI=1S/C29H28N8O/c1-18-16-27(36-29(30)32-18)34-21-8-10-22(11-9-21)35-28(38)19-4-6-20(7-5-19)33-26-14-15-31-25-13-12-23(37(2)3)17-24(25)26/h4-17H,1-3H3,(H,31,33)(H,35,38)(H3,30,32,34,36)
InChIKeyRYKZNTSPBNUUQR-UHFFFAOYSA-N
XLogP5.72
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-(dimethylamino)quinolin-4-yl]amino]benzamide?
The IUPAC name of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide (CID 59458014) is N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide.
What is the SMILES notation for N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide?
The canonical SMILES for N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide is Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(N(C)C)cc45)cc3)cc2)nc(N)n1.
What is the InChIKey of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide?
The InChIKey is RYKZNTSPBNUUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O/c1-18-16-27(36-29(30)32-18)34-21-8-10-22(11-9-21)35-28(38)19-4-6-20(7-5-19)33-26-14-15-31-25-13-12-23(37(2)3)17-24(25)26/h4-17H,1-3H3,(H,31,33)(H,35,38)(H3,30,32,34,36).
What are the key properties of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide?
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide has a molecular weight of 504.60 g/mol, XLogP of 5.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide is sourced from PubChem (CID 59458014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).