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

C27H31FN6O3 — CID 59168302

IUPAC6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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]3CO)n2)[C@H](C)C1
InChIInChI=1S/C27H31FN6O3/c1-17-12-20(26(36)37)14-29-25(17)32-10-11-33(18(2)15-32)24-13-23(19-5-7-21(28)8-6-19)30-27(31-24)34-9-3-4-22(34)16-35/h5-8,12-14,18,22,35H,3-4,9-11,15-16H2,1-2H3,(H,36,37)/t18-,22+/m1/s1
InChIKeyGQQRQOOTUTYRPC-GCJKJVERSA-N
MW506.58 g/mol
LogP3.36
Rot. Bonds6

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

6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 59168302) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID59168302
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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]3CO)n2)[C@H](C)C1
InChIInChI=1S/C27H31FN6O3/c1-17-12-20(26(36)37)14-29-25(17)32-10-11-33(18(2)15-32)24-13-23(19-5-7-21(28)8-6-19)30-27(31-24)34-9-3-4-22(34)16-35/h5-8,12-14,18,22,35H,3-4,9-11,15-16H2,1-2H3,(H,36,37)/t18-,22+/m1/s1
InChIKeyGQQRQOOTUTYRPC-GCJKJVERSA-N
XLogP3.36
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 59168302) is 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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-(hydroxymethyl)pyrrolidin-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-(hydroxymethyl)pyrrolidin-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]3CO)n2)[C@H](C)C1.
What is the InChIKey of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is GQQRQOOTUTYRPC-GCJKJVERSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-17-12-20(26(36)37)14-29-25(17)32-10-11-33(18(2)15-32)24-13-23(19-5-7-21(28)8-6-19)30-27(31-24)34-9-3-4-22(34)16-35/h5-8,12-14,18,22,35H,3-4,9-11,15-16H2,1-2H3,(H,36,37)/t18-,22+/m1/s1.
What are the key properties of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 59168302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).