2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone

C22H28N4O2 — CID 95834644

IUPAC2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(-c2cncnc2)cc([C@@H]2CCN(C(=O)CC3(O)CCCCC3)C2)n1
InChIInChI=1S/C22H28N4O2/c1-16-9-18(19-12-23-15-24-13-19)10-20(25-16)17-5-8-26(14-17)21(27)11-22(28)6-3-2-4-7-22/h9-10,12-13,15,17,28H,2-8,11,14H2,1H3/t17-/m1/s1
InChIKeyCQGRMBMVLJEWCN-QGZVFWFLSA-N
MW380.49 g/mol
LogP3.25
Rot. Bonds4

About 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone

2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone (PubChem CID 95834644) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone
PubChem CID95834644
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(-c2cncnc2)cc([C@@H]2CCN(C(=O)CC3(O)CCCCC3)C2)n1
InChIInChI=1S/C22H28N4O2/c1-16-9-18(19-12-23-15-24-13-19)10-20(25-16)17-5-8-26(14-17)21(27)11-22(28)6-3-2-4-7-22/h9-10,12-13,15,17,28H,2-8,11,14H2,1H3/t17-/m1/s1
InChIKeyCQGRMBMVLJEWCN-QGZVFWFLSA-N
XLogP3.25
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 110252451
2-(2-amino-1,3-benzothiazol-6-yl)-1-[(3S)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone
CID 95834637
(1-methylpyrazol-4-yl)-[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methanone
CID 92615374
3-(2-ethylimidazol-1-yl)-1-[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 92617351
1-[3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 110264820
4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one
CID 125011261
2-(1-hydroxycyclohexyl)-1-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 95845969
(2-methyl-1,3-benzothiazol-6-yl)-[3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methanone
CID 110252485
2-[(3R)-1-[2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 92638758
N,N-dimethyl-4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidine-1-sulfonamide
CID 92617323
2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone
CID 175655827
6-[(3S)-1-[2-(1-hydroxycyclohexyl)acetyl]piperidin-3-yl]-N-methylpyridine-3-carboxamide
CID 92621905

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone (CID 95834644) is 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone is Cc1cc(-c2cncnc2)cc([C@@H]2CCN(C(=O)CC3(O)CCCCC3)C2)n1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone?
The InChIKey is CQGRMBMVLJEWCN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-9-18(19-12-23-15-24-13-19)10-20(25-16)17-5-8-26(14-17)21(27)11-22(28)6-3-2-4-7-22/h9-10,12-13,15,17,28H,2-8,11,14H2,1H3/t17-/m1/s1.
What are the key properties of 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone?
2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-1-[(3R)-3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95834644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).