2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid

C28H33FN6O2 — CID 59168364

IUPAC2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid
SMILESCc1cc(CC(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCC[C@H]3C)n2)[C@H](C)C1
InChIInChI=1S/C28H33FN6O2/c1-18-13-21(14-26(36)37)16-30-27(18)33-11-12-34(20(3)17-33)25-15-24(22-6-8-23(29)9-7-22)31-28(32-25)35-10-4-5-19(35)2/h6-9,13,15-16,19-20H,4-5,10-12,14,17H2,1-3H3,(H,36,37)/t19-,20-/m1/s1
InChIKeyNENHAELLOWNMCK-WOJBJXKFSA-N
MW504.61 g/mol
LogP4.32
Rot. Bonds6

About 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid

2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid (PubChem CID 59168364) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid
PubChem CID59168364
Molecular FormulaC28H33FN6O2
Molecular Weight504.61 g/mol
Exact Mass504.26
IUPAC Name2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid
SMILESCc1cc(CC(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCC[C@H]3C)n2)[C@H](C)C1
InChIInChI=1S/C28H33FN6O2/c1-18-13-21(14-26(36)37)16-30-27(18)33-11-12-34(20(3)17-33)25-15-24(22-6-8-23(29)9-7-22)31-28(32-25)35-10-4-5-19(35)2/h6-9,13,15-16,19-20H,4-5,10-12,14,17H2,1-3H3,(H,36,37)/t19-,20-/m1/s1
InChIKeyNENHAELLOWNMCK-WOJBJXKFSA-N
XLogP4.32
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid with MolForge

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Related Compounds

2-((R)-8-((S)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45109984
2-((R)-8-((R)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45112038
2-(2-(Bis(4-fluorophenyl)amino)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 46880246
2-methyl-2-(4-(2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propanoic acid
CID 52943954
2-[3-Fluoro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571542
2-[7-[(5-Fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571437
2-[7-[Methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571490
2-[2-Fluoro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571494
2-[3-Fluoro-7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571600
2-[1-[2-[6-(Trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetic acid
CID 139344781
US11420970, Example 58
CID 156073236
US11420970, Example 59
CID 165436679

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid (CID 59168364) is 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid is Cc1cc(CC(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCC[C@H]3C)n2)[C@H](C)C1.
What is the InChIKey of 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid?
The InChIKey is NENHAELLOWNMCK-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-18-13-21(14-26(36)37)16-30-27(18)33-11-12-34(20(3)17-33)25-15-24(22-6-8-23(29)9-7-22)31-28(32-25)35-10-4-5-19(35)2/h6-9,13,15-16,19-20H,4-5,10-12,14,17H2,1-3H3,(H,36,37)/t19-,20-/m1/s1.
What are the key properties of 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid?
2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid has a molecular weight of 504.61 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 59168364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).