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

C25H23N7O — CID 24983384

IUPACN-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2C)n1
InChIInChI=1S/C25H23N7O/c1-15-16(2)22(11-10-18(15)29-25-31-20-8-4-5-9-21(20)32-25)33-23-17(7-6-13-27-23)19-12-14-28-24(26-3)30-19/h4-14H,1-3H3,(H,26,28,30)(H2,29,31,32)
InChIKeyMPWQFBOWINVMPU-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.61
Rot. Bonds6

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

N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine (PubChem CID 24983384) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine
PubChem CID24983384
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC NameN-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2C)n1
InChIInChI=1S/C25H23N7O/c1-15-16(2)22(11-10-18(15)29-25-31-20-8-4-5-9-21(20)32-25)33-23-17(7-6-13-27-23)19-12-14-28-24(26-3)30-19/h4-14H,1-3H3,(H,26,28,30)(H2,29,31,32)
InChIKeyMPWQFBOWINVMPU-UHFFFAOYSA-N
XLogP5.61
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine (CID 24983384) is N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2C)n1.
What is the InChIKey of N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
The InChIKey is MPWQFBOWINVMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c1-15-16(2)22(11-10-18(15)29-25-31-20-8-4-5-9-21(20)32-25)33-23-17(7-6-13-27-23)19-12-14-28-24(26-3)30-19/h4-14H,1-3H3,(H,26,28,30)(H2,29,31,32).
What are the key properties of N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine has a molecular weight of 437.51 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 24983384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).