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

C19H26N8OS — CID 123893594

IUPAC5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCCc1nsc(NC(=O)N2CC3CC(N(C)C4=NCNc5[nH]ccc54)CC3C2)n1
InChIInChI=1S/C19H26N8OS/c1-3-15-23-18(29-25-15)24-19(28)27-8-11-6-13(7-12(11)9-27)26(2)17-14-4-5-20-16(14)21-10-22-17/h4-5,11-13,20-21H,3,6-10H2,1-2H3,(H,23,24,25,28)
InChIKeyBRJWEGHNTOGCKQ-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.43
Rot. Bonds3

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

5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 123893594) has the molecular formula C19H26N8OS and a molecular weight of 414.54 g/mol. Its IUPAC name is 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID123893594
Molecular FormulaC19H26N8OS
Molecular Weight414.54 g/mol
Exact Mass414.20
IUPAC Name5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCCc1nsc(NC(=O)N2CC3CC(N(C)C4=NCNc5[nH]ccc54)CC3C2)n1
InChIInChI=1S/C19H26N8OS/c1-3-15-23-18(29-25-15)24-19(28)27-8-11-6-13(7-12(11)9-27)26(2)17-14-4-5-20-16(14)21-10-22-17/h4-5,11-13,20-21H,3,6-10H2,1-2H3,(H,23,24,25,28)
InChIKeyBRJWEGHNTOGCKQ-UHFFFAOYSA-N
XLogP2.43
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 123893594) is 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is CCc1nsc(NC(=O)N2CC3CC(N(C)C4=NCNc5[nH]ccc54)CC3C2)n1.
What is the InChIKey of 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is BRJWEGHNTOGCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8OS/c1-3-15-23-18(29-25-15)24-19(28)27-8-11-6-13(7-12(11)9-27)26(2)17-14-4-5-20-16(14)21-10-22-17/h4-5,11-13,20-21H,3,6-10H2,1-2H3,(H,23,24,25,28).
What are the key properties of 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 414.54 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 123893594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).