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

C27H33N7O2 — CID 139349645

IUPAC2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide
SMILESCC(c1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1)N1CCCC1
InChIInChI=1S/C27H33N7O2/c1-18(34-10-3-4-11-34)22-13-23(31-25(30-22)19-8-9-19)26(35)29-21-7-5-6-20(12-21)27(15-36-16-27)14-24-32-28-17-33(24)2/h5-7,12-13,17-19H,3-4,8-11,14-16H2,1-2H3,(H,29,35)
InChIKeyJULSWJJCASCAMC-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.40
Rot. Bonds8

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

2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide (PubChem CID 139349645) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 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-(1-pyrrolidin-1-ylethyl)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-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide
PubChem CID139349645
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide
SMILESCC(c1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1)N1CCCC1
InChIInChI=1S/C27H33N7O2/c1-18(34-10-3-4-11-34)22-13-23(31-25(30-22)19-8-9-19)26(35)29-21-7-5-6-20(12-21)27(15-36-16-27)14-24-32-28-17-33(24)2/h5-7,12-13,17-19H,3-4,8-11,14-16H2,1-2H3,(H,29,35)
InChIKeyJULSWJJCASCAMC-UHFFFAOYSA-N
XLogP3.40
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(1-pyrrolidin-1-ylethyl)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-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide (CID 139349645) is 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(1-pyrrolidin-1-ylethyl)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-(1-pyrrolidin-1-ylethyl)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-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide is CC(c1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1)N1CCCC1.
What is the InChIKey of 2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide?
The InChIKey is JULSWJJCASCAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-18(34-10-3-4-11-34)22-13-23(31-25(30-22)19-8-9-19)26(35)29-21-7-5-6-20(12-21)27(15-36-16-27)14-24-32-28-17-33(24)2/h5-7,12-13,17-19H,3-4,8-11,14-16H2,1-2H3,(H,29,35).
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-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide?
2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139349645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).