6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine

C32H25ClN6 — CID 22643193

IUPAC6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine
SMILESNc1nc(Nc2ccc3nc(-c4ccccc4)cc(NCc4ccccc4)c3c2)cc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C32H25ClN6/c33-24-13-11-23(12-14-24)29-19-31(39-32(34)38-29)36-25-15-16-27-26(17-25)30(35-20-21-7-3-1-4-8-21)18-28(37-27)22-9-5-2-6-10-22/h1-19H,20H2,(H,35,37)(H3,34,36,38,39)
InChIKeyCINDNUVRJLBWQW-UHFFFAOYSA-N
MW529.05 g/mol
LogP7.95
Rot. Bonds7

About 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine

6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine (PubChem CID 22643193) has the molecular formula C32H25ClN6 and a molecular weight of 529.05 g/mol. Its IUPAC name is 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine
PubChem CID22643193
Molecular FormulaC32H25ClN6
Molecular Weight529.05 g/mol
Exact Mass528.18
IUPAC Name6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine
SMILESNc1nc(Nc2ccc3nc(-c4ccccc4)cc(NCc4ccccc4)c3c2)cc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C32H25ClN6/c33-24-13-11-23(12-14-24)29-19-31(39-32(34)38-29)36-25-15-16-27-26(17-25)30(35-20-21-7-3-1-4-8-21)18-28(37-27)22-9-5-2-6-10-22/h1-19H,20H2,(H,35,37)(H3,34,36,38,39)
InChIKeyCINDNUVRJLBWQW-UHFFFAOYSA-N
XLogP7.95
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.05
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine?
The IUPAC name of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine (CID 22643193) is 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine.
What is the SMILES notation for 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine?
The canonical SMILES for 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine is Nc1nc(Nc2ccc3nc(-c4ccccc4)cc(NCc4ccccc4)c3c2)cc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine?
The InChIKey is CINDNUVRJLBWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN6/c33-24-13-11-23(12-14-24)29-19-31(39-32(34)38-29)36-25-15-16-27-26(17-25)30(35-20-21-7-3-1-4-8-21)18-28(37-27)22-9-5-2-6-10-22/h1-19H,20H2,(H,35,37)(H3,34,36,38,39).
What are the key properties of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine?
6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine has a molecular weight of 529.05 g/mol, XLogP of 7.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-4-N-benzyl-2-phenylquinoline-4,6-diamine is sourced from PubChem (CID 22643193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).