N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine

C26H19N7O — CID 126649648

IUPACN-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
SMILESNc1nccc(Oc2ccc3nc(-c4ccc(Nc5ccnc6ccccc56)cc4)[nH]c3c2)n1
InChIInChI=1S/C26H19N7O/c27-26-29-14-12-24(33-26)34-18-9-10-22-23(15-18)32-25(31-22)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,31,32)(H2,27,29,33)
InChIKeyAFIPIUIWIPOKGL-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.69
Rot. Bonds5

About N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine

N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine (PubChem CID 126649648) has the molecular formula C26H19N7O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
PubChem CID126649648
Molecular FormulaC26H19N7O
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC NameN-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
SMILESNc1nccc(Oc2ccc3nc(-c4ccc(Nc5ccnc6ccccc56)cc4)[nH]c3c2)n1
InChIInChI=1S/C26H19N7O/c27-26-29-14-12-24(33-26)34-18-9-10-22-23(15-18)32-25(31-22)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,31,32)(H2,27,29,33)
InChIKeyAFIPIUIWIPOKGL-UHFFFAOYSA-N
XLogP5.69
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine
CID 126649657
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]quinolin-4-amine
CID 118710885
N-(4-phenoxyphenyl)quinolin-4-amine
CID 44585573
N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride
CID 67699123
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
N-(3-phenoxyphenyl)quinolin-4-amine
CID 44531074
2-(4-pyrimidin-2-yloxyphenyl)-1H-benzimidazole
CID 168553556
6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043799
4-(quinolin-4-ylamino)benzonitrile
CID 50877162
6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043355
4-[4-[6-(pyridin-4-ylamino)-1H-imidazo[4,5-b]pyridin-2-yl]anilino]quinoline-6-carbonitrile
CID 157043317

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?
The IUPAC name of N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine (CID 126649648) is N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine.
What is the SMILES notation for N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?
The canonical SMILES for N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine is Nc1nccc(Oc2ccc3nc(-c4ccc(Nc5ccnc6ccccc56)cc4)[nH]c3c2)n1.
What is the InChIKey of N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?
The InChIKey is AFIPIUIWIPOKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N7O/c27-26-29-14-12-24(33-26)34-18-9-10-22-23(15-18)32-25(31-22)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,31,32)(H2,27,29,33).
What are the key properties of N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?
N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine has a molecular weight of 445.49 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-aminopyrimidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine is sourced from PubChem (CID 126649648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).