5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid

C22H18N6O2 — CID 118481332

IUPAC5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Nc3ccnc(NCc4ccc5[nH]ccc5c4)n3)ccc2[nH]1
InChIInChI=1S/C22H18N6O2/c29-21(30)19-11-15-10-16(2-4-18(15)27-19)26-20-6-8-24-22(28-20)25-12-13-1-3-17-14(9-13)5-7-23-17/h1-11,23,27H,12H2,(H,29,30)(H2,24,25,26,28)
InChIKeyKRQNUXFKTMXOLZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.49
Rot. Bonds6

About 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid

5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid (PubChem CID 118481332) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid
PubChem CID118481332
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Nc3ccnc(NCc4ccc5[nH]ccc5c4)n3)ccc2[nH]1
InChIInChI=1S/C22H18N6O2/c29-21(30)19-11-15-10-16(2-4-18(15)27-19)26-20-6-8-24-22(28-20)25-12-13-1-3-17-14(9-13)5-7-23-17/h1-11,23,27H,12H2,(H,29,30)(H2,24,25,26,28)
InChIKeyKRQNUXFKTMXOLZ-UHFFFAOYSA-N
XLogP4.49
TPSA118.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid 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-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid
CID 67470672
4-N-(1H-indol-4-yl)-2-N-(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine
CID 54755230
2-N-(1H-indazol-6-ylmethyl)-4-N-(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine
CID 123451488
N-(2-chloropyrimidin-4-yl)-1H-indol-5-amine
CID 88557543
4-N-[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]-6-N-methyl-1H-indole-4,6-diamine
CID 123314753
methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate
CID 25104262
4-N-(1H-indazol-5-ylmethyl)-2-N-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine
CID 123191794
N-(1H-indol-5-ylmethyl)quinoxalin-6-amine
CID 102910076
N-(4-ethyl-2-pyridinyl)-1H-indol-5-amine
CID 155412453
2-chloro-5-(1H-indol-5-ylmethylamino)benzamide
CID 102909673
2-N-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-4-N-(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine
CID 123729544
2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25103278

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid (CID 118481332) is 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(Nc3ccnc(NCc4ccc5[nH]ccc5c4)n3)ccc2[nH]1.
What is the InChIKey of 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is KRQNUXFKTMXOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c29-21(30)19-11-15-10-16(2-4-18(15)27-19)26-20-6-8-24-22(28-20)25-12-13-1-3-17-14(9-13)5-7-23-17/h1-11,23,27H,12H2,(H,29,30)(H2,24,25,26,28).
What are the key properties of 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid?
5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 398.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118481332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).