2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid

C25H32FN5O5 — CID 110165407

IUPAC2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCc1ccccc1F)CC(=O)O
InChIInChI=1S/C25H32FN5O5/c1-17-19(22(34)31(16-21(32)33)10-9-18-7-5-6-8-20(18)26)15-27-23(28-17)29-11-13-30(14-12-29)24(35)36-25(2,3)4/h5-8,15H,9-14,16H2,1-4H3,(H,32,33)
InChIKeyRSPYTKWNUJWCFB-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.75
Rot. Bonds7

About 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid

2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 110165407) has the molecular formula C25H32FN5O5 and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID110165407
Molecular FormulaC25H32FN5O5
Molecular Weight501.56 g/mol
Exact Mass501.24
IUPAC Name2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCc1ccccc1F)CC(=O)O
InChIInChI=1S/C25H32FN5O5/c1-17-19(22(34)31(16-21(32)33)10-9-18-7-5-6-8-20(18)26)15-27-23(28-17)29-11-13-30(14-12-29)24(35)36-25(2,3)4/h5-8,15H,9-14,16H2,1-4H3,(H,32,33)
InChIKeyRSPYTKWNUJWCFB-UHFFFAOYSA-N
XLogP2.75
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

4-{Cyclopropyl-[4-(5-methyl-pyrimidin-4-yl)-benzoyl]-amino}-piperidine-1-carboxylic acid tert-butyl ester
CID 89995649
5-[4-(2-Fluorophenyl)piperazine-1-carbonyl]-4-methyl-2-(pyrrolidin-1-YL)pyrimidine
CID 16028212
N~4~-benzyl-N~4~-ethyl-2-(4-methylpiperidino)-4-pyrimidinecarboxamide
CID 53039156
5-({3-[2-(4-Fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-2-pyrimidinamine
CID 56865704
5-({3-[2-(2-Fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-2-pyrimidinamine
CID 56866283
5-({3-[2-(4-Fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-propylpyrimidine
CID 56875175
5-({3-[2-(3,4-Difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-2-pyrimidinamine
CID 56876360
N,N,4-trimethyl-5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine
CID 70704523
(3S)-3-ethyl-4-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]morpholine
CID 70745177
2-(1-benzoylpiperidin-2-yl)-N,N,4-trimethylpyrimidine-5-carboxamide
CID 110247797
[3-[[(4-Fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 118740272
2-[(5-Borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid
CID 122187267

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid (CID 110165407) is 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid is Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCc1ccccc1F)CC(=O)O.
What is the InChIKey of 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is RSPYTKWNUJWCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O5/c1-17-19(22(34)31(16-21(32)33)10-9-18-7-5-6-8-20(18)26)15-27-23(28-17)29-11-13-30(14-12-29)24(35)36-25(2,3)4/h5-8,15H,9-14,16H2,1-4H3,(H,32,33).
What are the key properties of 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid?
2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 501.56 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 110165407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).