1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone

C22H22N4O — CID 50963042

IUPAC1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(C3CCN(Cc4cncnc4)C3)ccn2)c1
InChIInChI=1S/C22H22N4O/c1-16(27)18-3-2-4-20(9-18)22-10-19(5-7-25-22)21-6-8-26(14-21)13-17-11-23-15-24-12-17/h2-5,7,9-12,15,21H,6,8,13-14H2,1H3
InChIKeyRPRBGYBOSHRADV-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.73
Rot. Bonds5

About 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone

1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone (PubChem CID 50963042) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone
PubChem CID50963042
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(C3CCN(Cc4cncnc4)C3)ccn2)c1
InChIInChI=1S/C22H22N4O/c1-16(27)18-3-2-4-20(9-18)22-10-19(5-7-25-22)21-6-8-26(14-21)13-17-11-23-15-24-12-17/h2-5,7,9-12,15,21H,6,8,13-14H2,1H3
InChIKeyRPRBGYBOSHRADV-UHFFFAOYSA-N
XLogP3.73
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-[2-(3-acetylphenyl)-4-pyridinyl]pyrrolidin-1-yl]acetic acid
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CID 50948130
5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
CID 95132668
5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
CID 95148833
3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol
CID 95127637
[5-[[3-(2-pyridin-3-yl-4-pyridinyl)pyrrolidin-1-yl]methyl]furan-2-yl]methanol
CID 50963081
2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 95125885
[4-[4-[(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]-2-pyridinyl]phenyl]methanol
CID 95131742
2-(4-propan-2-yloxyphenyl)-4-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine
CID 95129452
2-(3-acetylphenyl)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide
CID 117092468
2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine
CID 95119958
3-[4-[(3S)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]-2-pyridinyl]phenol
CID 95147375

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone (CID 50963042) is 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone is CC(=O)c1cccc(-c2cc(C3CCN(Cc4cncnc4)C3)ccn2)c1.
What is the InChIKey of 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone?
The InChIKey is RPRBGYBOSHRADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-16(27)18-3-2-4-20(9-18)22-10-19(5-7-25-22)21-6-8-26(14-21)13-17-11-23-15-24-12-17/h2-5,7,9-12,15,21H,6,8,13-14H2,1H3.
What are the key properties of 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone?
1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone has a molecular weight of 358.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone is sourced from PubChem (CID 50963042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).