(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate

C28H39F2N10O4S- — CID 171920661

IUPAC(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCN(C(=O)COCC3CCN(/C([O-])=C\CS)CC3)CC2)n1
InChIInChI=1S/C28H40F2N10O4S/c1-18-15-43-12-11-40(18)28-35-25(20-14-32-26(31)33-23(20)24(29)30)34-27(36-28)39-9-7-38(8-10-39)22(42)17-44-16-19-2-5-37(6-3-19)21(41)4-13-45/h4,14,18-19,24,41,45H,2-3,5-13,15-17H2,1H3,(H2,31,32,33)/p-1/b21-4+/t18-/m0/s1
InChIKeyDEUFRLRRVKJHSS-JPIRPXACSA-M
MW649.75 g/mol
LogP0.58
Rot. Bonds10

About (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate

(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate (PubChem CID 171920661) has the molecular formula C28H39F2N10O4S- and a molecular weight of 649.75 g/mol. Its IUPAC name is (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate
PubChem CID171920661
Molecular FormulaC28H39F2N10O4S-
Molecular Weight649.75 g/mol
Exact Mass649.29
IUPAC Name(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCN(C(=O)COCC3CCN(/C([O-])=C\CS)CC3)CC2)n1
InChIInChI=1S/C28H40F2N10O4S/c1-18-15-43-12-11-40(18)28-35-25(20-14-32-26(31)33-23(20)24(29)30)34-27(36-28)39-9-7-38(8-10-39)22(42)17-44-16-19-2-5-37(6-3-19)21(41)4-13-45/h4,14,18-19,24,41,45H,2-3,5-13,15-17H2,1H3,(H2,31,32,33)/p-1/b21-4+/t18-/m0/s1
InChIKeyDEUFRLRRVKJHSS-JPIRPXACSA-M
XLogP0.58
TPSA162.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?
The IUPAC name of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate (CID 171920661) is (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate.
What is the SMILES notation for (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?
The canonical SMILES for (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCN(C(=O)COCC3CCN(/C([O-])=C\CS)CC3)CC2)n1.
What is the InChIKey of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?
The InChIKey is DEUFRLRRVKJHSS-JPIRPXACSA-M. The full InChI is InChI=1S/C28H40F2N10O4S/c1-18-15-43-12-11-40(18)28-35-25(20-14-32-26(31)33-23(20)24(29)30)34-27(36-28)39-9-7-38(8-10-39)22(42)17-44-16-19-2-5-37(6-3-19)21(41)4-13-45/h4,14,18-19,24,41,45H,2-3,5-13,15-17H2,1H3,(H2,31,32,33)/p-1/b21-4+/t18-/m0/s1.
What are the key properties of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?
(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate has a molecular weight of 649.75 g/mol, XLogP of 0.58, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate is sourced from PubChem (CID 171920661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).