acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide

C25H25N7O5S — CID 160602526

IUPACacetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide
SMILESCC(=O)O.CC(=O)O.Nc1nccc(Nc2ccc3[nH]nc(C(=O)NCc4csc5ccccc45)c3c2)n1
InChIInChI=1S/C21H17N7OS.2C2H4O2/c22-21-23-8-7-18(26-21)25-13-5-6-16-15(9-13)19(28-27-16)20(29)24-10-12-11-30-17-4-2-1-3-14(12)17;2*1-2(3)4/h1-9,11H,10H2,(H,24,29)(H,27,28)(H3,22,23,25,26);2*1H3,(H,3,4)
InChIKeyXCUSSOLKJJRCGM-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.01
Rot. Bonds5

About acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide

acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide (PubChem CID 160602526) has the molecular formula C25H25N7O5S and a molecular weight of 535.59 g/mol. Its IUPAC name is acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Nameacetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide
PubChem CID160602526
Molecular FormulaC25H25N7O5S
Molecular Weight535.59 g/mol
Exact Mass535.16
IUPAC Nameacetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide
SMILESCC(=O)O.CC(=O)O.Nc1nccc(Nc2ccc3[nH]nc(C(=O)NCc4csc5ccccc45)c3c2)n1
InChIInChI=1S/C21H17N7OS.2C2H4O2/c22-21-23-8-7-18(26-21)25-13-5-6-16-15(9-13)19(28-27-16)20(29)24-10-12-11-30-17-4-2-1-3-14(12)17;2*1-2(3)4/h1-9,11H,10H2,(H,24,29)(H,27,28)(H3,22,23,25,26);2*1H3,(H,3,4)
InChIKeyXCUSSOLKJJRCGM-UHFFFAOYSA-N
XLogP4.01
TPSA196.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

[4-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-3-yl]phenyl]methanol
CID 59024180
4-N-[3-(4-aminophenyl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024291
4-N-[3-(1H-pyrazol-4-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 135997586
acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone
CID 158561044
N-[(4-acetamidophenyl)methyl]-1H-indazole-3-carboxamide
CID 18154228
N-(1-benzothiophen-3-ylmethyl)-3-phenyl-1,2-oxazole-5-carboxamide
CID 55785711
N-(1-benzothiophen-3-ylmethyl)-4-hydroxythiophene-2-carboxamide
CID 166202482
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide
CID 42594608
5-amino-N-[(6-methyl-3-pyridinyl)methyl]-1H-indazole-3-carboxamide
CID 62997565
5-amino-N-[(4-methyl-3-pyridinyl)methyl]-1H-indazole-3-carboxamide
CID 114954310
5-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-1H-indazole-3-carboxamide
CID 78866292
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide?
The IUPAC name of acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide (CID 160602526) is acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide is CC(=O)O.CC(=O)O.Nc1nccc(Nc2ccc3[nH]nc(C(=O)NCc4csc5ccccc45)c3c2)n1.
What is the InChIKey of acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide?
The InChIKey is XCUSSOLKJJRCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7OS.2C2H4O2/c22-21-23-8-7-18(26-21)25-13-5-6-16-15(9-13)19(28-27-16)20(29)24-10-12-11-30-17-4-2-1-3-14(12)17;2*1-2(3)4/h1-9,11H,10H2,(H,24,29)(H,27,28)(H3,22,23,25,26);2*1H3,(H,3,4).
What are the key properties of acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide?
acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 160602526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).