N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C14H15N7OS — CID 166336931

IUPACN-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESO=C(NCC1(Nc2ncns2)CCC1)c1ncnc2[nH]ccc12
InChIInChI=1S/C14H15N7OS/c22-12(10-9-2-5-15-11(9)18-7-17-10)16-6-14(3-1-4-14)21-13-19-8-20-23-13/h2,5,7-8H,1,3-4,6H2,(H,16,22)(H,15,17,18)(H,19,20,21)
InChIKeyKLHGHEWXDFIJCT-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.57
Rot. Bonds5

About N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 166336931) has the molecular formula C14H15N7OS and a molecular weight of 329.39 g/mol. Its IUPAC name is N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID166336931
Molecular FormulaC14H15N7OS
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC NameN-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESO=C(NCC1(Nc2ncns2)CCC1)c1ncnc2[nH]ccc12
InChIInChI=1S/C14H15N7OS/c22-12(10-9-2-5-15-11(9)18-7-17-10)16-6-14(3-1-4-14)21-13-19-8-20-23-13/h2,5,7-8H,1,3-4,6H2,(H,16,22)(H,15,17,18)(H,19,20,21)
InChIKeyKLHGHEWXDFIJCT-UHFFFAOYSA-N
XLogP1.57
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 166336931) is N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is O=C(NCC1(Nc2ncns2)CCC1)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is KLHGHEWXDFIJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7OS/c22-12(10-9-2-5-15-11(9)18-7-17-10)16-6-14(3-1-4-14)21-13-19-8-20-23-13/h2,5,7-8H,1,3-4,6H2,(H,16,22)(H,15,17,18)(H,19,20,21).
What are the key properties of N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 329.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166336931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).