3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid

C27H29F3N6O3 — CID 57761903

IUPAC3-[3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid
SMILESC1CN(CCN1C2=NC(=NC(=C2)C3=CC=CC(=C3)CCC(=O)O)N4CCOCC4)C5=C(C=CC=N5)C(F)(F)F
InChIInChI=1S/C27H29F3N6O3/c28-27(29,30)21-5-2-8-31-25(21)35-11-9-34(10-12-35)23-18-22(32-26(33-23)36-13-15-39-16-14-36)20-4-1-3-19(17-20)6-7-24(37)38/h1-5,8,17-18H,6-7,9-16H2,(H,37,38)
InChIKeyGZOYEVUCYWEKPH-UHFFFAOYSA-N
MW542.60 g/mol
LogP3.90
Rot. Bonds7

About 3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid

3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid (PubChem CID 57761903) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid
PubChem CID57761903
Molecular FormulaC27H29F3N6O3
Molecular Weight542.60 g/mol
Exact Mass542.23
IUPAC Name3-[3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid
SMILESC1CN(CCN1C2=NC(=NC(=C2)C3=CC=CC(=C3)CCC(=O)O)N4CCOCC4)C5=C(C=CC=N5)C(F)(F)F
InChIInChI=1S/C27H29F3N6O3/c28-27(29,30)21-5-2-8-31-25(21)35-11-9-34(10-12-35)23-18-22(32-26(33-23)36-13-15-39-16-14-36)20-4-1-3-19(17-20)6-7-24(37)38/h1-5,8,17-18H,6-7,9-16H2,(H,37,38)
InChIKeyGZOYEVUCYWEKPH-UHFFFAOYSA-N
XLogP3.90
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity793

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid?
The IUPAC name of 3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid (CID 57761903) is 3-[3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid?
The canonical SMILES for 3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid is C1CN(CCN1C2=NC(=NC(=C2)C3=CC=CC(=C3)CCC(=O)O)N4CCOCC4)C5=C(C=CC=N5)C(F)(F)F.
What is the InChIKey of 3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid?
The InChIKey is GZOYEVUCYWEKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c28-27(29,30)21-5-2-8-31-25(21)35-11-9-34(10-12-35)23-18-22(32-26(33-23)36-13-15-39-16-14-36)20-4-1-3-19(17-20)6-7-24(37)38/h1-5,8,17-18H,6-7,9-16H2,(H,37,38).
What are the key properties of 3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid?
3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid has a molecular weight of 542.60 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid is sourced from PubChem (CID 57761903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).