3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate

C13H14N5O2S- — CID 77491619

IUPAC3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate
SMILESO=S([O-])CC=Cc1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C13H15N5O2S/c19-21(20)7-1-2-11-14-6-5-12(15-11)16-13-8-10(17-18-13)9-3-4-9/h1-2,5-6,8-9H,3-4,7H2,(H,19,20)(H2,14,15,16,17,18)/p-1
InChIKeyXMBJMWKXRDSRMD-UHFFFAOYSA-M
MW304.36 g/mol
LogP1.71
Rot. Bonds6

About 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate

3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate (PubChem CID 77491619) has the molecular formula C13H14N5O2S- and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate.

Molecular Properties

Compound Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate
PubChem CID77491619
Molecular FormulaC13H14N5O2S-
Molecular Weight304.36 g/mol
Exact Mass304.09
IUPAC Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate
SMILESO=S([O-])CC=Cc1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C13H15N5O2S/c19-21(20)7-1-2-11-14-6-5-12(15-11)16-13-8-10(17-18-13)9-3-4-9/h1-2,5-6,8-9H,3-4,7H2,(H,19,20)(H2,14,15,16,17,18)/p-1
InChIKeyXMBJMWKXRDSRMD-UHFFFAOYSA-M
XLogP1.71
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfonamide
CID 58169227
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propanoyl-methylazanium
CID 143702294
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-naphthalen-2-yloxypyrimidin-4-amine
CID 20604204
2-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 169170191
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(3-ethylphenyl)pyrimidin-4-amine
CID 90243458
tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
CID 169170123
2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 170131198
1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-N-(2,3-dihydro-1H-inden-2-ylmethyl)cyclohexane-1-carboxamide
CID 169002607
tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 169170336
1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
CID 118888864
2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
CID 161194042
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen
CID 169155625

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate?
The IUPAC name of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate (CID 77491619) is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate.
What is the SMILES notation for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate?
The canonical SMILES for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate is O=S([O-])CC=Cc1nccc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate?
The InChIKey is XMBJMWKXRDSRMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N5O2S/c19-21(20)7-1-2-11-14-6-5-12(15-11)16-13-8-10(17-18-13)9-3-4-9/h1-2,5-6,8-9H,3-4,7H2,(H,19,20)(H2,14,15,16,17,18)/p-1.
What are the key properties of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate?
3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate has a molecular weight of 304.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfinate is sourced from PubChem (CID 77491619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).