N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C19H23N5O3S — CID 155598594

IUPACN-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCOCCOC1CCC(NC(=O)c2nc(-c3cncs3)nc3cc[nH]c23)CC1
InChIInChI=1S/C19H23N5O3S/c1-26-8-9-27-13-4-2-12(3-5-13)22-19(25)17-16-14(6-7-21-16)23-18(24-17)15-10-20-11-28-15/h6-7,10-13,21H,2-5,8-9H2,1H3,(H,22,25)
InChIKeyXRDGVDWOXZVUNG-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.79
Rot. Bonds7

About N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 155598594) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID155598594
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCOCCOC1CCC(NC(=O)c2nc(-c3cncs3)nc3cc[nH]c23)CC1
InChIInChI=1S/C19H23N5O3S/c1-26-8-9-27-13-4-2-12(3-5-13)22-19(25)17-16-14(6-7-21-16)23-18(24-17)15-10-20-11-28-15/h6-7,10-13,21H,2-5,8-9H2,1H3,(H,22,25)
InChIKeyXRDGVDWOXZVUNG-UHFFFAOYSA-N
XLogP2.79
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 155598594) is N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is COCCOC1CCC(NC(=O)c2nc(-c3cncs3)nc3cc[nH]c23)CC1.
What is the InChIKey of N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is XRDGVDWOXZVUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-26-8-9-27-13-4-2-12(3-5-13)22-19(25)17-16-14(6-7-21-16)23-18(24-17)15-10-20-11-28-15/h6-7,10-13,21H,2-5,8-9H2,1H3,(H,22,25).
What are the key properties of N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)cyclohexyl]-2-(1,3-thiazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155598594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).