2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide

C24H25N9O2 — CID 139350222

IUPAC2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3cc(Cn4ccnn4)nc(C4CC4)n3)c2)COC1
InChIInChI=1S/C24H25N9O2/c1-32-15-26-30-21(32)11-24(13-35-14-24)17-3-2-4-18(9-17)28-23(34)20-10-19(12-33-8-7-25-31-33)27-22(29-20)16-5-6-16/h2-4,7-10,15-16H,5-6,11-14H2,1H3,(H,28,34)
InChIKeyQAQAAXWNWSLMLT-UHFFFAOYSA-N
MW471.53 g/mol
LogP1.89
Rot. Bonds8

About 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide

2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 139350222) has the molecular formula C24H25N9O2 and a molecular weight of 471.53 g/mol. Its IUPAC name is 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide
PubChem CID139350222
Molecular FormulaC24H25N9O2
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Name2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3cc(Cn4ccnn4)nc(C4CC4)n3)c2)COC1
InChIInChI=1S/C24H25N9O2/c1-32-15-26-30-21(32)11-24(13-35-14-24)17-3-2-4-18(9-17)28-23(34)20-10-19(12-33-8-7-25-31-33)27-22(29-20)16-5-6-16/h2-4,7-10,15-16H,5-6,11-14H2,1H3,(H,28,34)
InChIKeyQAQAAXWNWSLMLT-UHFFFAOYSA-N
XLogP1.89
TPSA125.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide (CID 139350222) is 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(Cn4ccnn4)nc(C4CC4)n3)c2)COC1.
What is the InChIKey of 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is QAQAAXWNWSLMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O2/c1-32-15-26-30-21(32)11-24(13-35-14-24)17-3-2-4-18(9-17)28-23(34)20-10-19(12-33-8-7-25-31-33)27-22(29-20)16-5-6-16/h2-4,7-10,15-16H,5-6,11-14H2,1H3,(H,28,34).
What are the key properties of 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide?
2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(triazol-1-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139350222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).