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

C27H31FN6O2 — CID 59168251

IUPAC6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCC[C@@H]3C)n2)[C@H](C)C1
InChIInChI=1S/C27H31FN6O2/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/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36)/t18-,19+/m0/s1
InChIKeyZCCXMOUUPUIVNZ-RBUKOAKNSA-N
MW490.58 g/mol
LogP4.39
Rot. Bonds5

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

6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 59168251) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID59168251
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCC[C@@H]3C)n2)[C@H](C)C1
InChIInChI=1S/C27H31FN6O2/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/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36)/t18-,19+/m0/s1
InChIKeyZCCXMOUUPUIVNZ-RBUKOAKNSA-N
XLogP4.39
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 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) is 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCC[C@@H]3C)n2)[C@H](C)C1.
What is the InChIKey of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is ZCCXMOUUPUIVNZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H31FN6O2/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/h6-9,13-15,18-19H,4-5,10-12,16H2,1-3H3,(H,35,36)/t18-,19+/m0/s1.
What are the key properties of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 490.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 59168251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).