(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

C20H24N8OS — CID 135191172

IUPAC(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
SMILESCN(c1ncnc2[nH]ccc12)C1CC2CN(C(=O)Nc3nc(C4CC4)ns3)C[C@@H]2C1
InChIInChI=1S/C20H24N8OS/c1-27(18-15-4-5-21-17(15)22-10-23-18)14-6-12-8-28(9-13(12)7-14)20(29)25-19-24-16(26-30-19)11-2-3-11/h4-5,10-14H,2-3,6-9H2,1H3,(H,21,22,23)(H,24,25,26,29)/t12-,13?,14?/m0/s1
InChIKeyXOBSBAMFSLQBJI-HSBZDZAISA-N
MW424.53 g/mol
LogP3.07
Rot. Bonds4

About (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

(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 (PubChem CID 135191172) has the molecular formula C20H24N8OS and a molecular weight of 424.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135191172
Molecular FormulaC20H24N8OS
Molecular Weight424.53 g/mol
Exact Mass424.18
IUPAC Name(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
SMILESCN(c1ncnc2[nH]ccc12)C1CC2CN(C(=O)Nc3nc(C4CC4)ns3)C[C@@H]2C1
InChIInChI=1S/C20H24N8OS/c1-27(18-15-4-5-21-17(15)22-10-23-18)14-6-12-8-28(9-13(12)7-14)20(29)25-19-24-16(26-30-19)11-2-3-11/h4-5,10-14H,2-3,6-9H2,1H3,(H,21,22,23)(H,24,25,26,29)/t12-,13?,14?/m0/s1
InChIKeyXOBSBAMFSLQBJI-HSBZDZAISA-N
XLogP3.07
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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,6aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108812
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
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
[(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
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)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155123248
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
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-[(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
(3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-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 137148760

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(c1ncnc2[nH]ccc12)C1CC2CN(C(=O)Nc3nc(C4CC4)ns3)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is XOBSBAMFSLQBJI-HSBZDZAISA-N. The full InChI is InChI=1S/C20H24N8OS/c1-27(18-15-4-5-21-17(15)22-10-23-18)14-6-12-8-28(9-13(12)7-14)20(29)25-19-24-16(26-30-19)11-2-3-11/h4-5,10-14H,2-3,6-9H2,1H3,(H,21,22,23)(H,24,25,26,29)/t12-,13?,14?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.53 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135191172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).