(3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone

C22H28N4O2 — CID 95870156

IUPAC(3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@H]2CCCN(C(=O)c3ccc(C)c(O)c3)C2)cc(N2CCCC2)n1
InChIInChI=1S/C22H28N4O2/c1-15-7-8-17(12-20(15)27)22(28)26-11-5-6-18(14-26)19-13-21(24-16(2)23-19)25-9-3-4-10-25/h7-8,12-13,18,27H,3-6,9-11,14H2,1-2H3/t18-/m0/s1
InChIKeyQDLSWHCEKQOUOX-SFHVURJKSA-N
MW380.49 g/mol
LogP3.42
Rot. Bonds3

About (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone

(3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 95870156) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID95870156
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@H]2CCCN(C(=O)c3ccc(C)c(O)c3)C2)cc(N2CCCC2)n1
InChIInChI=1S/C22H28N4O2/c1-15-7-8-17(12-20(15)27)22(28)26-11-5-6-18(14-26)19-13-21(24-16(2)23-19)25-9-3-4-10-25/h7-8,12-13,18,27H,3-6,9-11,14H2,1-2H3/t18-/m0/s1
InChIKeyQDLSWHCEKQOUOX-SFHVURJKSA-N
XLogP3.42
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 95867832
5-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 56901655
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CID 95867348
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CID 56906285
5-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56902577
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CID 95869237
N,N-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]acetamide
CID 95867700
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 95870156) is (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone is Cc1nc([C@H]2CCCN(C(=O)c3ccc(C)c(O)c3)C2)cc(N2CCCC2)n1.
What is the InChIKey of (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is QDLSWHCEKQOUOX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-7-8-17(12-20(15)27)22(28)26-11-5-6-18(14-26)19-13-21(24-16(2)23-19)25-9-3-4-10-25/h7-8,12-13,18,27H,3-6,9-11,14H2,1-2H3/t18-/m0/s1.
What are the key properties of (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
(3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 380.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95870156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).