N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine

C20H16N6O — CID 52946084

IUPACN-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine
SMILESCn1ccc2ncnc(Oc3ccc(Nc4nc5ccccc5[nH]4)cc3)c21
InChIInChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25)
InChIKeyYXAQBFXRVSBMEL-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.38
Rot. Bonds4

About N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine

N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine (PubChem CID 52946084) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine
PubChem CID52946084
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC NameN-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine
SMILESCn1ccc2ncnc(Oc3ccc(Nc4nc5ccccc5[nH]4)cc3)c21
InChIInChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25)
InChIKeyYXAQBFXRVSBMEL-UHFFFAOYSA-N
XLogP4.38
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine (CID 52946084) is N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine is Cn1ccc2ncnc(Oc3ccc(Nc4nc5ccccc5[nH]4)cc3)c21.
What is the InChIKey of N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine?
The InChIKey is YXAQBFXRVSBMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25).
What are the key properties of N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine?
N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine has a molecular weight of 356.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 52946084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).