[3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone

C23H22N6O — CID 139939767

IUPAC[3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(CNc2nccc(-n3cnc4ccccc43)n2)C1
InChIInChI=1S/C23H22N6O/c30-22(18-6-2-1-3-7-18)28-13-11-17(15-28)14-25-23-24-12-10-21(27-23)29-16-26-19-8-4-5-9-20(19)29/h1-10,12,16-17H,11,13-15H2,(H,24,25,27)
InChIKeyASKGBGGGXSNQHB-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.39
Rot. Bonds5

About [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone

[3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 139939767) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID139939767
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name[3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(CNc2nccc(-n3cnc4ccccc43)n2)C1
InChIInChI=1S/C23H22N6O/c30-22(18-6-2-1-3-7-18)28-13-11-17(15-28)14-25-23-24-12-10-21(27-23)29-16-26-19-8-4-5-9-20(19)29/h1-10,12,16-17H,11,13-15H2,(H,24,25,27)
InChIKeyASKGBGGGXSNQHB-UHFFFAOYSA-N
XLogP3.39
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone (CID 139939767) is [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(CNc2nccc(-n3cnc4ccccc43)n2)C1.
What is the InChIKey of [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is ASKGBGGGXSNQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c30-22(18-6-2-1-3-7-18)28-13-11-17(15-28)14-25-23-24-12-10-21(27-23)29-16-26-19-8-4-5-9-20(19)29/h1-10,12,16-17H,11,13-15H2,(H,24,25,27).
What are the key properties of [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone?
[3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 398.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 139939767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).