4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid

C22H18N6O2 — CID 67470672

IUPAC4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1cc(Nc2nccc(NCc3ccc4[nH]ccc4c3)n2)c2cc[nH]c2c1
InChIInChI=1S/C22H18N6O2/c29-21(30)15-10-18-16(4-7-24-18)19(11-15)27-22-25-8-5-20(28-22)26-12-13-1-2-17-14(9-13)3-6-23-17/h1-11,23-24H,12H2,(H,29,30)(H2,25,26,27,28)
InChIKeyHKPQTAOBEQRJCE-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.49
Rot. Bonds6

About 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid

4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid (PubChem CID 67470672) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid
PubChem CID67470672
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1cc(Nc2nccc(NCc3ccc4[nH]ccc4c3)n2)c2cc[nH]c2c1
InChIInChI=1S/C22H18N6O2/c29-21(30)15-10-18-16(4-7-24-18)19(11-15)27-22-25-8-5-20(28-22)26-12-13-1-2-17-14(9-13)3-6-23-17/h1-11,23-24H,12H2,(H,29,30)(H2,25,26,27,28)
InChIKeyHKPQTAOBEQRJCE-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 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid with MolForge

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Related Compounds

4-N-[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]-6-N-methyl-1H-indole-4,6-diamine
CID 123314753
4-N-(1H-indol-4-yl)-2-N-(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine
CID 54755230
methyl 4-[[4-(1H-indol-5-ylmethylamino)-2-pyridinyl]amino]-1H-indole-6-carboxylate
CID 142764569
5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid
CID 118481332
2-N-(1H-indazol-6-ylmethyl)-4-N-(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine
CID 123451488
2-N-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-4-N-(1H-indol-5-ylmethyl)pyrimidine-2,4-diamine
CID 123729544
4-N-(1H-indazol-5-ylmethyl)-2-N-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine
CID 123191794
4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 123644006
2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid
CID 69328762
3-(1H-indol-5-ylmethyl)benzoic acid
CID 53345393
4-N-benzyl-2-N-(2-bromophenyl)pyrimidine-2,4-diamine
CID 112889532
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid?
The IUPAC name of 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid (CID 67470672) is 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid?
The canonical SMILES for 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid is O=C(O)c1cc(Nc2nccc(NCc3ccc4[nH]ccc4c3)n2)c2cc[nH]c2c1.
What is the InChIKey of 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid?
The InChIKey is HKPQTAOBEQRJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c29-21(30)15-10-18-16(4-7-24-18)19(11-15)27-22-25-8-5-20(28-22)26-12-13-1-2-17-14(9-13)3-6-23-17/h1-11,23-24H,12H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid?
4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-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 4-[[4-(1H-indol-5-ylmethylamino)pyrimidin-2-yl]amino]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 67470672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).