4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid

C26H29FN6O2 — CID 142798816

IUPAC4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid
SMILESNc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(C(=O)O)cc3)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H29FN6O2/c27-21-8-6-19(7-9-21)23-24(28)29-17-30-25(23)33-14-12-32(13-15-33)22(16-31-10-1-11-31)18-2-4-20(5-3-18)26(34)35/h2-9,17,22H,1,10-16H2,(H,34,35)(H2,28,29,30)/t22-/m1/s1
InChIKeyJYXLVTIZWXBGAO-JOCHJYFZSA-N
MW476.56 g/mol
LogP3.13
Rot. Bonds7

About 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid

4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid (PubChem CID 142798816) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid
PubChem CID142798816
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid
SMILESNc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(C(=O)O)cc3)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H29FN6O2/c27-21-8-6-19(7-9-21)23-24(28)29-17-30-25(23)33-14-12-32(13-15-33)22(16-31-10-1-11-31)18-2-4-20(5-3-18)26(34)35/h2-9,17,22H,1,10-16H2,(H,34,35)(H2,28,29,30)/t22-/m1/s1
InChIKeyJYXLVTIZWXBGAO-JOCHJYFZSA-N
XLogP3.13
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 89446656
6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one
CID 89446627
6-[4-(2-amino-1-phenylethyl)piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89446774
6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516648
6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516562
6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89446612
6-[4-[1-(4-fluorophenyl)-2-piperidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89444922
6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 163626376
6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 89446803
6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine
CID 89446794
5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89442432
3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane
CID 159965770

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid (CID 142798816) is 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid is Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(C(=O)O)cc3)CC2)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid?
The InChIKey is JYXLVTIZWXBGAO-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29FN6O2/c27-21-8-6-19(7-9-21)23-24(28)29-17-30-25(23)33-14-12-32(13-15-33)22(16-31-10-1-11-31)18-2-4-20(5-3-18)26(34)35/h2-9,17,22H,1,10-16H2,(H,34,35)(H2,28,29,30)/t22-/m1/s1.
What are the key properties of 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid?
4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid has a molecular weight of 476.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid is sourced from PubChem (CID 142798816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).