N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide

C33H38N10O5S — CID 137176971

IUPACN-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nn12
InChIInChI=1S/C33H38N10O5S/c1-4-8-28-37-20(3)29-32(45)39-30(40-43(28)29)24-17-23(11-12-27(24)48-5-2)49(46,47)41-22-13-15-42(16-14-22)33-35-18-21(19-36-33)31(44)38-26-10-7-6-9-25(26)34/h6-7,9-12,17-19,22,41H,4-5,8,13-16,34H2,1-3H3,(H,38,44)(H,39,40,45)
InChIKeyMRFLRDFSEGXTKY-UHFFFAOYSA-N
MW686.80 g/mol
LogP3.32
Rot. Bonds11

About N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide

N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 137176971) has the molecular formula C33H38N10O5S and a molecular weight of 686.80 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID137176971
Molecular FormulaC33H38N10O5S
Molecular Weight686.80 g/mol
Exact Mass686.27
IUPAC NameN-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nn12
InChIInChI=1S/C33H38N10O5S/c1-4-8-28-37-20(3)29-32(45)39-30(40-43(28)29)24-17-23(11-12-27(24)48-5-2)49(46,47)41-22-13-15-42(16-14-22)33-35-18-21(19-36-33)31(44)38-26-10-7-6-9-25(26)34/h6-7,9-12,17-19,22,41H,4-5,8,13-16,34H2,1-3H3,(H,38,44)(H,39,40,45)
InChIKeyMRFLRDFSEGXTKY-UHFFFAOYSA-N
XLogP3.32
TPSA202.59 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide (CID 137176971) is N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nn12.
What is the InChIKey of N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is MRFLRDFSEGXTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O5S/c1-4-8-28-37-20(3)29-32(45)39-30(40-43(28)29)24-17-23(11-12-27(24)48-5-2)49(46,47)41-22-13-15-42(16-14-22)33-35-18-21(19-36-33)31(44)38-26-10-7-6-9-25(26)34/h6-7,9-12,17-19,22,41H,4-5,8,13-16,34H2,1-3H3,(H,38,44)(H,39,40,45).
What are the key properties of N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide?
N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 686.80 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137176971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).