N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine

C31H29N7O — CID 118721231

IUPACN-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESCC(C)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIInChI=1S/C31H29N7O/c1-20(2)15-18-33-30-34-19-16-25(35-30)23-10-7-17-32-29(23)39-28-14-13-24(21-8-3-4-9-22(21)28)36-31-37-26-11-5-6-12-27(26)38-31/h3-14,16-17,19-20H,15,18H2,1-2H3,(H,33,34,35)(H2,36,37,38)
InChIKeyULRIGDWMHBUIHG-UHFFFAOYSA-N
MW515.62 g/mol
LogP7.56
Rot. Bonds9

About N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine

N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (PubChem CID 118721231) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
PubChem CID118721231
Molecular FormulaC31H29N7O
Molecular Weight515.62 g/mol
Exact Mass515.24
IUPAC NameN-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESCC(C)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIInChI=1S/C31H29N7O/c1-20(2)15-18-33-30-34-19-16-25(35-30)23-10-7-17-32-29(23)39-28-14-13-24(21-8-3-4-9-22(21)28)36-31-37-26-11-5-6-12-27(26)38-31/h3-14,16-17,19-20H,15,18H2,1-2H3,(H,33,34,35)(H2,36,37,38)
InChIKeyULRIGDWMHBUIHG-UHFFFAOYSA-N
XLogP7.56
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (CID 118721231) is N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is CC(C)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1.
What is the InChIKey of N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The InChIKey is ULRIGDWMHBUIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c1-20(2)15-18-33-30-34-19-16-25(35-30)23-10-7-17-32-29(23)39-28-14-13-24(21-8-3-4-9-22(21)28)36-31-37-26-11-5-6-12-27(26)38-31/h3-14,16-17,19-20H,15,18H2,1-2H3,(H,33,34,35)(H2,36,37,38).
What are the key properties of N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine has a molecular weight of 515.62 g/mol, XLogP of 7.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-(3-methylbutylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 118721231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).