1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea

C19H24N8O2S — CID 167097567

IUPAC1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea
SMILESCOc1nsc(NC(=O)NC2CC3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1
InChIInChI=1S/C19H24N8O2S/c1-27(16-14-3-4-20-15(14)21-9-22-16)13-7-10-5-12(6-11(10)8-13)23-17(28)24-19-25-18(29-2)26-30-19/h3-4,9-13H,5-8H2,1-2H3,(H,20,21,22)(H2,23,24,25,26,28)/t10-,11?,12?,13?/m1/s1
InChIKeyGETHTTHLBYBGNB-PEWWYSNMSA-N
MW428.52 g/mol
LogP2.63
Rot. Bonds5

About 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea

1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea (PubChem CID 167097567) has the molecular formula C19H24N8O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea
PubChem CID167097567
Molecular FormulaC19H24N8O2S
Molecular Weight428.52 g/mol
Exact Mass428.17
IUPAC Name1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea
SMILESCOc1nsc(NC(=O)NC2CC3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1
InChIInChI=1S/C19H24N8O2S/c1-27(16-14-3-4-20-15(14)21-9-22-16)13-7-10-5-12(6-11(10)8-13)23-17(28)24-19-25-18(29-2)26-30-19/h3-4,9-13H,5-8H2,1-2H3,(H,20,21,22)(H2,23,24,25,26,28)/t10-,11?,12?,13?/m1/s1
InChIKeyGETHTTHLBYBGNB-PEWWYSNMSA-N
XLogP2.63
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea 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

(7aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide
CID 126569946
(3aR)-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 135191172
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
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride
CID 159081118
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
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
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 78136864
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(methyl (4aS,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate);hydrochloride
CID 159148034
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
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
[(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
[4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate
CID 171457631

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea (CID 167097567) is 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea is COc1nsc(NC(=O)NC2CC3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.
What is the InChIKey of 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is GETHTTHLBYBGNB-PEWWYSNMSA-N. The full InChI is InChI=1S/C19H24N8O2S/c1-27(16-14-3-4-20-15(14)21-9-22-16)13-7-10-5-12(6-11(10)8-13)23-17(28)24-19-25-18(29-2)26-30-19/h3-4,9-13H,5-8H2,1-2H3,(H,20,21,22)(H2,23,24,25,26,28)/t10-,11?,12?,13?/m1/s1.
What are the key properties of 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea?
1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 428.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 167097567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).