3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid

C23H21N5O3 — CID 130271098

IUPAC3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid
SMILESCc1c(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)cccc1C(=O)O
InChIInChI=1S/C23H21N5O3/c1-13-16(21(30)31)4-3-5-18(13)27-22-25-7-6-19(28-22)14-8-15(10-24)20-17(9-14)23(2,12-29)11-26-20/h3-9,26,29H,11-12H2,1-2H3,(H,30,31)(H,25,27,28)
InChIKeyHZGYBRPVONLLLQ-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.44
Rot. Bonds5

About 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid

3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid (PubChem CID 130271098) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid
PubChem CID130271098
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid
SMILESCc1c(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)cccc1C(=O)O
InChIInChI=1S/C23H21N5O3/c1-13-16(21(30)31)4-3-5-18(13)27-22-25-7-6-19(28-22)14-8-15(10-24)20-17(9-14)23(2,12-29)11-26-20/h3-9,26,29H,11-12H2,1-2H3,(H,30,31)(H,25,27,28)
InChIKeyHZGYBRPVONLLLQ-UHFFFAOYSA-N
XLogP3.44
TPSA131.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271293
N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
CID 130271034
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268923
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
5-[2-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569758
6-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 155110733
5-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428116
(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271030
5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271264
5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569733

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid (CID 130271098) is 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid is Cc1c(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)cccc1C(=O)O.
What is the InChIKey of 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid?
The InChIKey is HZGYBRPVONLLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-13-16(21(30)31)4-3-5-18(13)27-22-25-7-6-19(28-22)14-8-15(10-24)20-17(9-14)23(2,12-29)11-26-20/h3-9,26,29H,11-12H2,1-2H3,(H,30,31)(H,25,27,28).
What are the key properties of 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid?
3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 130271098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).