(3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol

C19H22N4OS — CID 164634214

IUPAC(3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1[C@H]1CCN(Cc2cccn2-c2ncccn2)C[C@@H]1O
InChIInChI=1S/C19H22N4OS/c1-14-6-11-25-18(14)16-5-10-22(13-17(16)24)12-15-4-2-9-23(15)19-20-7-3-8-21-19/h2-4,6-9,11,16-17,24H,5,10,12-13H2,1H3/t16-,17-/m0/s1
InChIKeyHPNRNQOLSJHBFD-IRXDYDNUSA-N
MW354.48 g/mol
LogP2.99
Rot. Bonds4

About (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol

(3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol (PubChem CID 164634214) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
PubChem CID164634214
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1[C@H]1CCN(Cc2cccn2-c2ncccn2)C[C@@H]1O
InChIInChI=1S/C19H22N4OS/c1-14-6-11-25-18(14)16-5-10-22(13-17(16)24)12-15-4-2-9-23(15)19-20-7-3-8-21-19/h2-4,6-9,11,16-17,24H,5,10,12-13H2,1H3/t16-,17-/m0/s1
InChIKeyHPNRNQOLSJHBFD-IRXDYDNUSA-N
XLogP2.99
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
CID 50968300
(3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50954019
(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
CID 50951604
(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50965664
2-[2-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 50972341
7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one
CID 133125939
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50985347
(3-methylthiophen-2-yl)-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
CID 25378657
(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol
CID 50985534
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine
CID 50968556
N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45242588
N-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45227733

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol (CID 164634214) is (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol is Cc1ccsc1[C@H]1CCN(Cc2cccn2-c2ncccn2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The InChIKey is HPNRNQOLSJHBFD-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-14-6-11-25-18(14)16-5-10-22(13-17(16)24)12-15-4-2-9-23(15)19-20-7-3-8-21-19/h2-4,6-9,11,16-17,24H,5,10,12-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
(3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol has a molecular weight of 354.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 164634214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).