5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate

C14H18N5O2S- — CID 135190947

IUPAC5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate
SMILESCN(c1ncnc2[nH]ccc12)C1CC2CN(S(=O)[O-])CC2C1
InChIInChI=1S/C14H19N5O2S/c1-18(14-12-2-3-15-13(12)16-8-17-14)11-4-9-6-19(22(20)21)7-10(9)5-11/h2-3,8-11H,4-7H2,1H3,(H,20,21)(H,15,16,17)/p-1
InChIKeyPRSWHNULOMKGSR-UHFFFAOYSA-M
MW320.40 g/mol
LogP0.90
Rot. Bonds3

About 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate

5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate (PubChem CID 135190947) has the molecular formula C14H18N5O2S- and a molecular weight of 320.40 g/mol. Its IUPAC name is 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate.

Molecular Properties

Compound Name5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate
PubChem CID135190947
Molecular FormulaC14H18N5O2S-
Molecular Weight320.40 g/mol
Exact Mass320.12
IUPAC Name5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate
SMILESCN(c1ncnc2[nH]ccc12)C1CC2CN(S(=O)[O-])CC2C1
InChIInChI=1S/C14H19N5O2S/c1-18(14-12-2-3-15-13(12)16-8-17-14)11-4-9-6-19(22(20)21)7-10(9)5-11/h2-3,8-11H,4-7H2,1H3,(H,20,21)(H,15,16,17)/p-1
InChIKeyPRSWHNULOMKGSR-UHFFFAOYSA-M
XLogP0.90
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-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

1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 78137425
2-hydroxy-2-methyl-1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
CID 78136862
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160618729
[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-hydroxycyclopropyl)methanone
CID 71620802
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
N-methyl-N-(4-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22484511
2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile
CID 135191130
N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135191156
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyliminopropan-1-one
CID 135299940
1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2H-tetrazol-5-yl)ethanone
CID 78136863
1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2H-tetrazol-5-yl)ethanone
CID 71620800

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate?
The IUPAC name of 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate (CID 135190947) is 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate.
What is the SMILES notation for 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate?
The canonical SMILES for 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate is CN(c1ncnc2[nH]ccc12)C1CC2CN(S(=O)[O-])CC2C1.
What is the InChIKey of 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate?
The InChIKey is PRSWHNULOMKGSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N5O2S/c1-18(14-12-2-3-15-13(12)16-8-17-14)11-4-9-6-19(22(20)21)7-10(9)5-11/h2-3,8-11H,4-7H2,1H3,(H,20,21)(H,15,16,17)/p-1.
What are the key properties of 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate?
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate has a molecular weight of 320.40 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate is sourced from PubChem (CID 135190947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).