N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide

C27H30N8O3 — CID 135348073

IUPACN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cnc(OCCN4CCCC4)nc3)c2)n1
InChIInChI=1S/C27H30N8O3/c1-19(2)35-18-30-33-25(35)23-9-6-10-24(31-23)32-26(36)20-7-5-8-21(15-20)38-22-16-28-27(29-17-22)37-14-13-34-11-3-4-12-34/h5-10,15-19H,3-4,11-14H2,1-2H3,(H,31,32,36)
InChIKeyVYYSWRUYIKPUDA-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.23
Rot. Bonds10

About N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide

N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide (PubChem CID 135348073) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide.

Molecular Properties

Compound NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide
PubChem CID135348073
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cnc(OCCN4CCCC4)nc3)c2)n1
InChIInChI=1S/C27H30N8O3/c1-19(2)35-18-30-33-25(35)23-9-6-10-24(31-23)32-26(36)20-7-5-8-21(15-20)38-22-16-28-27(29-17-22)37-14-13-34-11-3-4-12-34/h5-10,15-19H,3-4,11-14H2,1-2H3,(H,31,32,36)
InChIKeyVYYSWRUYIKPUDA-UHFFFAOYSA-N
XLogP4.23
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide?
The IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide (CID 135348073) is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide.
What is the SMILES notation for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide?
The canonical SMILES for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cnc(OCCN4CCCC4)nc3)c2)n1.
What is the InChIKey of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide?
The InChIKey is VYYSWRUYIKPUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-19(2)35-18-30-33-25(35)23-9-6-10-24(31-23)32-26(36)20-7-5-8-21(15-20)38-22-16-28-27(29-17-22)37-14-13-34-11-3-4-12-34/h5-10,15-19H,3-4,11-14H2,1-2H3,(H,31,32,36).
What are the key properties of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide?
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide has a molecular weight of 514.59 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 135348073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).