2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid

C26H28ClF3N4O4 — CID 154957013

IUPAC2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid
SMILESNc1nc(OC(c2ccc(Cl)cc2C2=COCCC2)C(F)(F)F)cc(C2=CCC(CC(N)C(=O)O)CC2)n1
InChIInChI=1S/C26H28ClF3N4O4/c27-17-7-8-18(19(11-17)16-2-1-9-37-13-16)23(26(28,29)30)38-22-12-21(33-25(32)34-22)15-5-3-14(4-6-15)10-20(31)24(35)36/h5,7-8,11-14,20,23H,1-4,6,9-10,31H2,(H,35,36)(H2,32,33,34)
InChIKeyHRFPDVGEYZXXDF-UHFFFAOYSA-N
MW552.98 g/mol
LogP5.53
Rot. Bonds8

About 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid

2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid (PubChem CID 154957013) has the molecular formula C26H28ClF3N4O4 and a molecular weight of 552.98 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid
PubChem CID154957013
Molecular FormulaC26H28ClF3N4O4
Molecular Weight552.98 g/mol
Exact Mass552.18
IUPAC Name2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid
SMILESNc1nc(OC(c2ccc(Cl)cc2C2=COCCC2)C(F)(F)F)cc(C2=CCC(CC(N)C(=O)O)CC2)n1
InChIInChI=1S/C26H28ClF3N4O4/c27-17-7-8-18(19(11-17)16-2-1-9-37-13-16)23(26(28,29)30)38-22-12-21(33-25(32)34-22)15-5-3-14(4-6-15)10-20(31)24(35)36/h5,7-8,11-14,20,23H,1-4,6,9-10,31H2,(H,35,36)(H2,32,33,34)
InChIKeyHRFPDVGEYZXXDF-UHFFFAOYSA-N
XLogP5.53
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.98
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid (CID 154957013) is 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid is Nc1nc(OC(c2ccc(Cl)cc2C2=COCCC2)C(F)(F)F)cc(C2=CCC(CC(N)C(=O)O)CC2)n1.
What is the InChIKey of 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid?
The InChIKey is HRFPDVGEYZXXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O4/c27-17-7-8-18(19(11-17)16-2-1-9-37-13-16)23(26(28,29)30)38-22-12-21(33-25(32)34-22)15-5-3-14(4-6-15)10-20(31)24(35)36/h5,7-8,11-14,20,23H,1-4,6,9-10,31H2,(H,35,36)(H2,32,33,34).
What are the key properties of 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid?
2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid has a molecular weight of 552.98 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[2-amino-6-[1-[4-chloro-2-(3,4-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid is sourced from PubChem (CID 154957013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).