(3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

C38H47BrFN9O2 — CID 159278521

IUPAC(3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(Br)cnc1N1CCN[C@H](C)C1.Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)[C@H](C)C1
InChIInChI=1S/C27H31FN6O2.C11H16BrN3/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;1-8-5-10(12)6-14-11(8)15-4-3-13-9(2)7-15/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36);5-6,9,13H,3-4,7H2,1-2H3/t18?,19-;9-/m11/s1
InChIKeyKYPSBUOUKGKQNX-FRIZIGRTSA-N
MW760.76 g/mol
LogP6.34
Rot. Bonds6

About (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

(3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;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 159278521) has the molecular formula C38H47BrFN9O2 and a molecular weight of 760.76 g/mol. Its IUPAC name is (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;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 Name(3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID159278521
Molecular FormulaC38H47BrFN9O2
Molecular Weight760.76 g/mol
Exact Mass759.30
IUPAC Name(3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(Br)cnc1N1CCN[C@H](C)C1.Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)[C@H](C)C1
InChIInChI=1S/C27H31FN6O2.C11H16BrN3/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;1-8-5-10(12)6-14-11(8)15-4-3-13-9(2)7-15/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36);5-6,9,13H,3-4,7H2,1-2H3/t18?,19-;9-/m11/s1
InChIKeyKYPSBUOUKGKQNX-FRIZIGRTSA-N
XLogP6.34
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.76
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;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
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
6-[4-[6-(4-Fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11583748
4-[[2-(5-Bromo-2-fluorophenyl)pteridin-4-yl]amino]nicotinic Acid
CID 57742374
6-[4-[6-(4-Fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 58657789
6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 59168237
6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 59168240
6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 59168251
6-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 59168261

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;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 (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 159278521) is (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;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 (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;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 (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is Cc1cc(Br)cnc1N1CCN[C@H](C)C1.Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)[C@H](C)C1.
What is the InChIKey of (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;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 KYPSBUOUKGKQNX-FRIZIGRTSA-N. The full InChI is InChI=1S/C27H31FN6O2.C11H16BrN3/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;1-8-5-10(12)6-14-11(8)15-4-3-13-9(2)7-15/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36);5-6,9,13H,3-4,7H2,1-2H3/t18?,19-;9-/m11/s1.
What are the key properties of (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;6-[(3R)-4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
(3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;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 760.76 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperazine;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 159278521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).