4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine

C27H33FN6 — CID 70990736

IUPAC4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
SMILESCc1ccc(-c2cc(N3CCN(c4ncccc4C)C[C@H]3C)nc(N3CCC[C@@H]3C)n2)cc1F
InChIInChI=1S/C27H33FN6/c1-18-9-10-22(15-23(18)28)24-16-25(31-27(30-24)34-12-6-8-20(34)3)33-14-13-32(17-21(33)4)26-19(2)7-5-11-29-26/h5,7,9-11,15-16,20-21H,6,8,12-14,17H2,1-4H3/t20-,21+/m0/s1
InChIKeySOTRODAIYXAICF-LEWJYISDSA-N
MW460.60 g/mol
LogP5.00
Rot. Bonds4

About 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine

4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine (PubChem CID 70990736) has the molecular formula C27H33FN6 and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
PubChem CID70990736
Molecular FormulaC27H33FN6
Molecular Weight460.60 g/mol
Exact Mass460.28
IUPAC Name4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
SMILESCc1ccc(-c2cc(N3CCN(c4ncccc4C)C[C@H]3C)nc(N3CCC[C@@H]3C)n2)cc1F
InChIInChI=1S/C27H33FN6/c1-18-9-10-22(15-23(18)28)24-16-25(31-27(30-24)34-12-6-8-20(34)3)33-14-13-32(17-21(33)4)26-19(2)7-5-11-29-26/h5,7,9-11,15-16,20-21H,6,8,12-14,17H2,1-4H3/t20-,21+/m0/s1
InChIKeySOTRODAIYXAICF-LEWJYISDSA-N
XLogP5.00
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine (CID 70990736) is 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine is Cc1ccc(-c2cc(N3CCN(c4ncccc4C)C[C@H]3C)nc(N3CCC[C@@H]3C)n2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
The InChIKey is SOTRODAIYXAICF-LEWJYISDSA-N. The full InChI is InChI=1S/C27H33FN6/c1-18-9-10-22(15-23(18)28)24-16-25(31-27(30-24)34-12-6-8-20(34)3)33-14-13-32(17-21(33)4)26-19(2)7-5-11-29-26/h5,7,9-11,15-16,20-21H,6,8,12-14,17H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine has a molecular weight of 460.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 70990736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).