3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid

C19H14ClN5O2 — CID 123579831

IUPAC3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(Nc2nccc(-c3cc(Cl)ccn3)n2)c2ccccc21
InChIInChI=1S/C19H14ClN5O2/c1-25-15-5-3-2-4-12(15)16(17(25)18(26)27)24-19-22-9-7-13(23-19)14-10-11(20)6-8-21-14/h2-10H,1H3,(H,26,27)(H,22,23,24)
InChIKeyVKVXZLMKBIAUOS-UHFFFAOYSA-N
MW379.81 g/mol
LogP4.13
Rot. Bonds4

About 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid

3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 123579831) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid
PubChem CID123579831
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(Nc2nccc(-c3cc(Cl)ccn3)n2)c2ccccc21
InChIInChI=1S/C19H14ClN5O2/c1-25-15-5-3-2-4-12(15)16(17(25)18(26)27)24-19-22-9-7-13(23-19)14-10-11(20)6-8-21-14/h2-10H,1H3,(H,26,27)(H,22,23,24)
InChIKeyVKVXZLMKBIAUOS-UHFFFAOYSA-N
XLogP4.13
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-chloropyridin-3-yl)-3-[(trans-4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 76285806
4-(5-chloropyridin-3-yl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 90236161
2-Chloro-4-[4-(5,7-dimethyl-2-propyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11443112
4-(5-Chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(pyridin-2-ylamino)imidazo[4,5-c]pyridine-6-carboxylic acid
CID 76287752
4-(5-chloropyridin-3-yl)-3-[(trans-4-methylcyclohexyl)methyl]-2-[methyl(phenyl)amino]-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 76287754
4-(5-chloropyridin-3-yl)-7-(dimethylamino)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-[(trans-4-methylcyclohexyl)methyl]-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 86724600
5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid
CID 89858633
7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid
CID 89858640
7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid
CID 89858658
2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 90236227
4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 90236269
Methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride
CID 118737004

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid (CID 123579831) is 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(Nc2nccc(-c3cc(Cl)ccn3)n2)c2ccccc21.
What is the InChIKey of 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is VKVXZLMKBIAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c1-25-15-5-3-2-4-12(15)16(17(25)18(26)27)24-19-22-9-7-13(23-19)14-10-11(20)6-8-21-14/h2-10H,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid?
3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 379.81 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloro-2-pyridinyl)pyrimidin-2-yl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 123579831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).