1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol

C19H28N6S — CID 169160007

IUPAC1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol
SMILESCC(S)CC1CCN(c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)C1
InChIInChI=1S/C19H28N6S/c1-13(26)10-14-7-9-25(12-14)19-20-8-6-17(22-19)21-18-11-16(23-24-18)15-4-2-3-5-15/h6,8,11,13-15,26H,2-5,7,9-10,12H2,1H3,(H2,20,21,22,23,24)
InChIKeyULTXCNHLYRLKPC-UHFFFAOYSA-N
MW372.54 g/mol
LogP4.14
Rot. Bonds6

About 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol

1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol (PubChem CID 169160007) has the molecular formula C19H28N6S and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol.

Molecular Properties

Compound Name1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol
PubChem CID169160007
Molecular FormulaC19H28N6S
Molecular Weight372.54 g/mol
Exact Mass372.21
IUPAC Name1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol
SMILESCC(S)CC1CCN(c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)C1
InChIInChI=1S/C19H28N6S/c1-13(26)10-14-7-9-25(12-14)19-20-8-6-17(22-19)21-18-11-16(23-24-18)15-4-2-3-5-15/h6,8,11,13-15,26H,2-5,7,9-10,12H2,1H3,(H2,20,21,22,23,24)
InChIKeyULTXCNHLYRLKPC-UHFFFAOYSA-N
XLogP4.14
TPSA69.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[3-(2-methylbutyl)pyrrolidin-1-yl]pyrimidin-4-amine
CID 169170155
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-(3-propylpyrrolidin-1-yl)pyrimidin-4-amine
CID 169160087
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 169170094
2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 170131198
tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate
CID 169170015
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[(1S)-2,2-dimethylcyclopropyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 170132228
2-[5-(aminomethyl)-3-fluoro-3-methylpiperidin-1-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 169170320
2-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 176763076
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(2R)-2-(methylaminomethyl)morpholin-4-yl]pyrimidin-4-amine
CID 169170276
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 162002433
tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate
CID 170133122
2-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 169170191

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol?
The IUPAC name of 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol (CID 169160007) is 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol.
What is the SMILES notation for 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol?
The canonical SMILES for 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol is CC(S)CC1CCN(c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)C1.
What is the InChIKey of 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol?
The InChIKey is ULTXCNHLYRLKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6S/c1-13(26)10-14-7-9-25(12-14)19-20-8-6-17(22-19)21-18-11-16(23-24-18)15-4-2-3-5-15/h6,8,11,13-15,26H,2-5,7,9-10,12H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol?
1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol has a molecular weight of 372.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol is sourced from PubChem (CID 169160007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).