[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C22H20N6O — CID 170970809

IUPAC[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)c1)N1CCCC1
InChIInChI=1S/C22H20N6O/c29-21(28-10-1-2-11-28)16-4-3-5-17(12-16)26-22-23-9-8-18(27-22)15-6-7-19-20(13-15)25-14-24-19/h3-9,12-14H,1-2,10-11H2,(H,24,25)(H,23,26,27)
InChIKeySZDZCTRJVPVUJK-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.00
Rot. Bonds4

About [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 170970809) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID170970809
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)c1)N1CCCC1
InChIInChI=1S/C22H20N6O/c29-21(28-10-1-2-11-28)16-4-3-5-17(12-16)26-22-23-9-8-18(27-22)15-6-7-19-20(13-15)25-14-24-19/h3-9,12-14H,1-2,10-11H2,(H,24,25)(H,23,26,27)
InChIKeySZDZCTRJVPVUJK-UHFFFAOYSA-N
XLogP4.00
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

N-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
CID 170970468
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
CID 170970796
4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine
CID 170970839
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
pyrrolidin-1-yl-[3-(2H-tetrazol-5-ylamino)phenyl]methanone
CID 155954252
4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970601
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
(3S)-1-[3-(3H-benzimidazol-5-yl)benzoyl]piperidine-3-carboxamide
CID 126448856
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 170970809) is [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)c1)N1CCCC1.
What is the InChIKey of [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SZDZCTRJVPVUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c29-21(28-10-1-2-11-28)16-4-3-5-17(12-16)26-22-23-9-8-18(27-22)15-6-7-19-20(13-15)25-14-24-19/h3-9,12-14H,1-2,10-11H2,(H,24,25)(H,23,26,27).
What are the key properties of [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 384.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 170970809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).