N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide

C26H27N7O3 — CID 162365893

IUPACN-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESO=C(NCc1cccc2c1OCC2)c1cccc(NCc2nnc(-c3ccncn3)n2CCCO)c1
InChIInChI=1S/C26H27N7O3/c34-12-3-11-33-23(31-32-25(33)22-8-10-27-17-30-22)16-28-21-7-2-5-19(14-21)26(35)29-15-20-6-1-4-18-9-13-36-24(18)20/h1-2,4-8,10,14,17,28,34H,3,9,11-13,15-16H2,(H,29,35)
InChIKeyVWUOFXPVXJRTNV-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.59
Rot. Bonds10

About N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide

N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 162365893) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
PubChem CID162365893
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC NameN-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESO=C(NCc1cccc2c1OCC2)c1cccc(NCc2nnc(-c3ccncn3)n2CCCO)c1
InChIInChI=1S/C26H27N7O3/c34-12-3-11-33-23(31-32-25(33)22-8-10-27-17-30-22)16-28-21-7-2-5-19(14-21)26(35)29-15-20-6-1-4-18-9-13-36-24(18)20/h1-2,4-8,10,14,17,28,34H,3,9,11-13,15-16H2,(H,29,35)
InChIKeyVWUOFXPVXJRTNV-UHFFFAOYSA-N
XLogP2.59
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-dihydro-1H-isochromen-5-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579150
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 162366001
N-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 11155477
N-[(3-ethyl-4-pyridinyl)methyl]-3-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 167304578
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874829
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]benzamide
CID 166578962
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(2-methylpyrrol-1-yl)-3-pyridinyl]methyl]benzamide
CID 166874878
N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579361
N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162365574

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide (CID 162365893) is N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide is O=C(NCc1cccc2c1OCC2)c1cccc(NCc2nnc(-c3ccncn3)n2CCCO)c1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
The InChIKey is VWUOFXPVXJRTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c34-12-3-11-33-23(31-32-25(33)22-8-10-27-17-30-22)16-28-21-7-2-5-19(14-21)26(35)29-15-20-6-1-4-18-9-13-36-24(18)20/h1-2,4-8,10,14,17,28,34H,3,9,11-13,15-16H2,(H,29,35).
What are the key properties of N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 485.55 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 162365893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).