4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine

C26H20N8 — CID 126649657

IUPAC4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccccc56)cc4)[nH]c3c2)n1
InChIInChI=1S/C26H20N8/c27-26-29-14-12-24(34-26)31-18-9-10-22-23(15-18)33-25(32-22)16-5-7-17(8-6-16)30-21-11-13-28-20-4-2-1-3-19(20)21/h1-15H,(H,28,30)(H,32,33)(H3,27,29,31,34)
InChIKeyHKBDSBOXNAEJGK-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.64
Rot. Bonds5

About 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine

4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 126649657) has the molecular formula C26H20N8 and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine
PubChem CID126649657
Molecular FormulaC26H20N8
Molecular Weight444.50 g/mol
Exact Mass444.18
IUPAC Name4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccccc56)cc4)[nH]c3c2)n1
InChIInChI=1S/C26H20N8/c27-26-29-14-12-24(34-26)31-18-9-10-22-23(15-18)33-25(32-22)16-5-7-17(8-6-16)30-21-11-13-28-20-4-2-1-3-19(20)21/h1-15H,(H,28,30)(H,32,33)(H3,27,29,31,34)
InChIKeyHKBDSBOXNAEJGK-UHFFFAOYSA-N
XLogP5.64
TPSA117.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]quinolin-4-amine
CID 118710885
N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 126649648
4-N-[2-[4-[(2-methyl-4-pyridinyl)amino]phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine
CID 126676641
4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid
CID 157043847
6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043799
6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043355
N-pyrimidin-4-yl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
CID 168807090
4-N-[3-(4-aminophenyl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024291
ethane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-N-[3-[6-(pyridin-4-ylamino)-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043067
4-[4-[6-(pyridin-4-ylamino)-1H-imidazo[4,5-b]pyridin-2-yl]anilino]quinoline-6-carbonitrile
CID 157043317
5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
CID 67144223
N-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]pyridine-2-carboxamide
CID 10149852

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine (CID 126649657) is 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine is Nc1nccc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccccc56)cc4)[nH]c3c2)n1.
What is the InChIKey of 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is HKBDSBOXNAEJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8/c27-26-29-14-12-24(34-26)31-18-9-10-22-23(15-18)33-25(32-22)16-5-7-17(8-6-16)30-21-11-13-28-20-4-2-1-3-19(20)21/h1-15H,(H,28,30)(H,32,33)(H3,27,29,31,34).
What are the key properties of 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine?
4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 444.50 g/mol, XLogP of 5.64, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126649657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).