4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid

C22H27F2N5O2 — CID 139507570

IUPAC4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid
SMILESCC(Nc1nc(F)cc(F)n1)c1ccc(C(CC2CC2)N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27F2N5O2/c1-14(25-21-26-19(23)13-20(24)27-21)16-4-6-17(7-5-16)18(12-15-2-3-15)28-8-10-29(11-9-28)22(30)31/h4-7,13-15,18H,2-3,8-12H2,1H3,(H,30,31)(H,25,26,27)
InChIKeyRSOZOUINIARZJV-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.06
Rot. Bonds7

About 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid

4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid (PubChem CID 139507570) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid
PubChem CID139507570
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid
SMILESCC(Nc1nc(F)cc(F)n1)c1ccc(C(CC2CC2)N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27F2N5O2/c1-14(25-21-26-19(23)13-20(24)27-21)16-4-6-17(7-5-16)18(12-15-2-3-15)28-8-10-29(11-9-28)22(30)31/h4-7,13-15,18H,2-3,8-12H2,1H3,(H,30,31)(H,25,26,27)
InChIKeyRSOZOUINIARZJV-UHFFFAOYSA-N
XLogP4.06
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one
CID 166926376
7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146442641
7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 135125143
4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid
CID 139507676
tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate
CID 154981471
(4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 154981475
tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate
CID 135142289
1-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171273249
3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139507718
4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 152567393
N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 175825092
7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 175905428

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid (CID 139507570) is 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid is CC(Nc1nc(F)cc(F)n1)c1ccc(C(CC2CC2)N2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid?
The InChIKey is RSOZOUINIARZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-14(25-21-26-19(23)13-20(24)27-21)16-4-6-17(7-5-16)18(12-15-2-3-15)28-8-10-29(11-9-28)22(30)31/h4-7,13-15,18H,2-3,8-12H2,1H3,(H,30,31)(H,25,26,27).
What are the key properties of 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid?
4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-1-[4-[1-[(4,6-difluoropyrimidin-2-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139507570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).