(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

C19H25N3OS — CID 72888147

IUPAC(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESC[C@@H]1CN(Cc2cnc(-c3cccs3)nc2)CC[C@@]1(O)C1CCC1
InChIInChI=1S/C19H25N3OS/c1-14-12-22(8-7-19(14,23)16-4-2-5-16)13-15-10-20-18(21-11-15)17-6-3-9-24-17/h3,6,9-11,14,16,23H,2,4-5,7-8,12-13H2,1H3/t14-,19+/m1/s1
InChIKeyNNAZAXOMHUNPQA-KUHUBIRLSA-N
MW343.50 g/mol
LogP3.58
Rot. Bonds4

About (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol (PubChem CID 72888147) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
PubChem CID72888147
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESC[C@@H]1CN(Cc2cnc(-c3cccs3)nc2)CC[C@@]1(O)C1CCC1
InChIInChI=1S/C19H25N3OS/c1-14-12-22(8-7-19(14,23)16-4-2-5-16)13-15-10-20-18(21-11-15)17-6-3-9-24-17/h3,6,9-11,14,16,23H,2,4-5,7-8,12-13H2,1H3/t14-,19+/m1/s1
InChIKeyNNAZAXOMHUNPQA-KUHUBIRLSA-N
XLogP3.58
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol with MolForge

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Related Compounds

1-[4-[[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 72868869
5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
CID 99936698
(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-4-ol
CID 72837076
2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
CID 166316518
(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70728579
(2S)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid
CID 95894538
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 134700571
1-(furan-3-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 156603731
3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77082111
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119070185
(3R,4R)-4-cyclopropyl-1-[(3-ethenylphenyl)methyl]-3-methylpiperidin-4-ol
CID 72900225
4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
CID 77096663

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
The IUPAC name of (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol (CID 72888147) is (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol.
What is the SMILES notation for (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
The canonical SMILES for (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol is C[C@@H]1CN(Cc2cnc(-c3cccs3)nc2)CC[C@@]1(O)C1CCC1.
What is the InChIKey of (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
The InChIKey is NNAZAXOMHUNPQA-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-14-12-22(8-7-19(14,23)16-4-2-5-16)13-15-10-20-18(21-11-15)17-6-3-9-24-17/h3,6,9-11,14,16,23H,2,4-5,7-8,12-13H2,1H3/t14-,19+/m1/s1.
What are the key properties of (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol has a molecular weight of 343.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 72888147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).