N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine

C24H21N7O — CID 24983399

IUPACN-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2)n1
InChIInChI=1S/C24H21N7O/c1-15-14-16(9-10-18(15)28-24-30-20-7-3-4-8-21(20)31-24)32-22-17(6-5-12-26-22)19-11-13-27-23(25-2)29-19/h3-14H,1-2H3,(H,25,27,29)(H2,28,30,31)
InChIKeyMCUMGMYZZFHTMJ-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.30
Rot. Bonds6

About N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine

N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine (PubChem CID 24983399) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine
PubChem CID24983399
Molecular FormulaC24H21N7O
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC NameN-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2)n1
InChIInChI=1S/C24H21N7O/c1-15-14-16(9-10-18(15)28-24-30-20-7-3-4-8-21(20)31-24)32-22-17(6-5-12-26-22)19-11-13-27-23(25-2)29-19/h3-14H,1-2H3,(H,25,27,29)(H2,28,30,31)
InChIKeyMCUMGMYZZFHTMJ-UHFFFAOYSA-N
XLogP5.30
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine (CID 24983399) is N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2)n1.
What is the InChIKey of N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
The InChIKey is MCUMGMYZZFHTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O/c1-15-14-16(9-10-18(15)28-24-30-20-7-3-4-8-21(20)31-24)32-22-17(6-5-12-26-22)19-11-13-27-23(25-2)29-19/h3-14H,1-2H3,(H,25,27,29)(H2,28,30,31).
What are the key properties of N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine has a molecular weight of 423.48 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 24983399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).