N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine

C21H17N7O — CID 170547479

IUPACN-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(-c2nccc(Nc3cn[nH]c3-c3nc4ccccc4[nH]3)n2)c1
InChIInChI=1S/C21H17N7O/c1-29-14-6-4-5-13(11-14)20-22-10-9-18(27-20)24-17-12-23-28-19(17)21-25-15-7-2-3-8-16(15)26-21/h2-12H,1H3,(H,23,28)(H,25,26)(H,22,24,27)
InChIKeyYMEOXMSBEDLMFU-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.16
Rot. Bonds5

About N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine

N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine (PubChem CID 170547479) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine
PubChem CID170547479
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC NameN-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(-c2nccc(Nc3cn[nH]c3-c3nc4ccccc4[nH]3)n2)c1
InChIInChI=1S/C21H17N7O/c1-29-14-6-4-5-13(11-14)20-22-10-9-18(27-20)24-17-12-23-28-19(17)21-25-15-7-2-3-8-16(15)26-21/h2-12H,1H3,(H,23,28)(H,25,26)(H,22,24,27)
InChIKeyYMEOXMSBEDLMFU-UHFFFAOYSA-N
XLogP4.16
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine (CID 170547479) is N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine is COc1cccc(-c2nccc(Nc3cn[nH]c3-c3nc4ccccc4[nH]3)n2)c1.
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is YMEOXMSBEDLMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O/c1-29-14-6-4-5-13(11-14)20-22-10-9-18(27-20)24-17-12-23-28-19(17)21-25-15-7-2-3-8-16(15)26-21/h2-12H,1H3,(H,23,28)(H,25,26)(H,22,24,27).
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine?
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 383.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 170547479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).