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

C36H42Cl2FN9O2 — CID 160502436

IUPAC4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCC1CCCN1c1nc(Cl)cc(Cl)n1.Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)[C@H](C)C1
InChIInChI=1S/C27H31FN6O2.C9H11Cl2N3/c1-17-13-21(26(35)36)15-29-25(17)32-11-12-33(19(3)16-32)24-14-23(20-6-8-22(28)9-7-20)30-27(31-24)34-10-4-5-18(34)2;1-6-3-2-4-14(6)9-12-7(10)5-8(11)13-9/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36);5-6H,2-4H2,1H3/t18?,19-;/m1./s1
InChIKeyQRYOAYIWJATYDV-SQTGWKPBSA-N
MW722.70 g/mol
LogP7.16
Rot. Bonds6

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

4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 160502436) has the molecular formula C36H42Cl2FN9O2 and a molecular weight of 722.70 g/mol. Its IUPAC name is 4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID160502436
Molecular FormulaC36H42Cl2FN9O2
Molecular Weight722.70 g/mol
Exact Mass721.28
IUPAC Name4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCC1CCCN1c1nc(Cl)cc(Cl)n1.Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)[C@H](C)C1
InChIInChI=1S/C27H31FN6O2.C9H11Cl2N3/c1-17-13-21(26(35)36)15-29-25(17)32-11-12-33(19(3)16-32)24-14-23(20-6-8-22(28)9-7-20)30-27(31-24)34-10-4-5-18(34)2;1-6-3-2-4-14(6)9-12-7(10)5-8(11)13-9/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36);5-6H,2-4H2,1H3/t18?,19-;/m1./s1
InChIKeyQRYOAYIWJATYDV-SQTGWKPBSA-N
XLogP7.16
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.70
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11576896
ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11577293

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 160502436) is 4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is CC1CCCN1c1nc(Cl)cc(Cl)n1.Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)[C@H](C)C1.
What is the InChIKey of 4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is QRYOAYIWJATYDV-SQTGWKPBSA-N. The full InChI is InChI=1S/C27H31FN6O2.C9H11Cl2N3/c1-17-13-21(26(35)36)15-29-25(17)32-11-12-33(19(3)16-32)24-14-23(20-6-8-22(28)9-7-20)30-27(31-24)34-10-4-5-18(34)2;1-6-3-2-4-14(6)9-12-7(10)5-8(11)13-9/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36);5-6H,2-4H2,1H3/t18?,19-;/m1./s1.
What are the key properties of 4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 722.70 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(2-methylpyrrolidin-1-yl)pyrimidine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 160502436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).