5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine

C35H39Cl3FN9O2 — CID 157272151

IUPAC5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
SMILESC[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@@H]2C)n1.C[C@H]1CCCN1c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C26H28ClFN6O2.C9H11Cl2N3/c1-16-4-3-9-34(16)26-30-22(18-5-7-20(28)8-6-18)13-23(31-26)33-11-10-32(15-17(33)2)24-21(27)12-19(14-29-24)25(35)36;1-6-3-2-4-14(6)9-12-7(10)5-8(11)13-9/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,35,36);5-6H,2-4H2,1H3/t16-,17+;6-/m00/s1
InChIKeyAYQZFEDUTMUHQT-JXROVAMJSA-N
MW743.12 g/mol
LogP7.51
Rot. Bonds6

About 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine

5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine (PubChem CID 157272151) has the molecular formula C35H39Cl3FN9O2 and a molecular weight of 743.12 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
PubChem CID157272151
Molecular FormulaC35H39Cl3FN9O2
Molecular Weight743.12 g/mol
Exact Mass741.23
IUPAC Name5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
SMILESC[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@@H]2C)n1.C[C@H]1CCCN1c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C26H28ClFN6O2.C9H11Cl2N3/c1-16-4-3-9-34(16)26-30-22(18-5-7-20(28)8-6-18)13-23(31-26)33-11-10-32(15-17(33)2)24-21(27)12-19(14-29-24)25(35)36;1-6-3-2-4-14(6)9-12-7(10)5-8(11)13-9/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,35,36);5-6H,2-4H2,1H3/t16-,17+;6-/m00/s1
InChIKeyAYQZFEDUTMUHQT-JXROVAMJSA-N
XLogP7.51
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.12
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine with MolForge

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Related Compounds

5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
3-Pyridinecarboxylic acid, 4-[[2-(5-chloro-2-fluorophenyl)-7-[methyl(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-4-yl]amino]-
CID 11856491
MK-2295 free base
CID 11670376
MK-2295
CID 126961388
6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11510705
6-[4-[6-(4-Fluoropiperidin-1-yl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11526155
Ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11527270
5-Chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11548267
methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11548572
6-{4-[6-(4-fluoro-phenyl)-2-(2-methyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-3-(R)-methyl-piperazin-1-yl}-5-methyl-nicotinic acid
CID 11554952
Ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11562745
ethyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11570511

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine (CID 157272151) is 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine is C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@@H]2C)n1.C[C@H]1CCCN1c1nc(Cl)cc(Cl)n1.
What is the InChIKey of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
The InChIKey is AYQZFEDUTMUHQT-JXROVAMJSA-N. The full InChI is InChI=1S/C26H28ClFN6O2.C9H11Cl2N3/c1-16-4-3-9-34(16)26-30-22(18-5-7-20(28)8-6-18)13-23(31-26)33-11-10-32(15-17(33)2)24-21(27)12-19(14-29-24)25(35)36;1-6-3-2-4-14(6)9-12-7(10)5-8(11)13-9/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,35,36);5-6H,2-4H2,1H3/t16-,17+;6-/m00/s1.
What are the key properties of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine has a molecular weight of 743.12 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid;4,6-dichloro-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 157272151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).