(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate

C27H36F2N11O4S- — CID 163183384

IUPAC(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CNC(=O)C4CCN(/C([O-])=C\CS)CC4)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C27H37F2N11O4S/c28-22(29)21-18(15-32-25(30)33-21)23-34-26(36-27(35-23)40-10-12-44-13-11-40)39-8-6-38(7-9-39)20(42)16-31-24(43)17-1-4-37(5-2-17)19(41)3-14-45/h3,15,17,22,41,45H,1-2,4-14,16H2,(H,31,43)(H2,30,32,33)/p-1/b19-3+
InChIKeyDCVULRLPUCWCKB-QBROUFQSSA-M
MW648.72 g/mol
LogP-0.71
Rot. Bonds9

About (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate

(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate (PubChem CID 163183384) has the molecular formula C27H36F2N11O4S- and a molecular weight of 648.72 g/mol. Its IUPAC name is (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]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-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate
PubChem CID163183384
Molecular FormulaC27H36F2N11O4S-
Molecular Weight648.72 g/mol
Exact Mass648.26
IUPAC Name(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CNC(=O)C4CCN(/C([O-])=C\CS)CC4)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C27H37F2N11O4S/c28-22(29)21-18(15-32-25(30)33-21)23-34-26(36-27(35-23)40-10-12-44-13-11-40)39-8-6-38(7-9-39)20(42)16-31-24(43)17-1-4-37(5-2-17)19(41)3-14-45/h3,15,17,22,41,45H,1-2,4-14,16H2,(H,31,43)(H2,30,32,33)/p-1/b19-3+
InChIKeyDCVULRLPUCWCKB-QBROUFQSSA-M
XLogP-0.71
TPSA181.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
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-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]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-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]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-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate (CID 163183384) is (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]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-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]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-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CNC(=O)C4CCN(/C([O-])=C\CS)CC4)CC3)n2)c(C(F)F)n1.
What is the InChIKey of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?
The InChIKey is DCVULRLPUCWCKB-QBROUFQSSA-M. The full InChI is InChI=1S/C27H37F2N11O4S/c28-22(29)21-18(15-32-25(30)33-21)23-34-26(36-27(35-23)40-10-12-44-13-11-40)39-8-6-38(7-9-39)20(42)16-31-24(43)17-1-4-37(5-2-17)19(41)3-14-45/h3,15,17,22,41,45H,1-2,4-14,16H2,(H,31,43)(H2,30,32,33)/p-1/b19-3+.
What are the key properties of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?
(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate has a molecular weight of 648.72 g/mol, XLogP of -0.71, 9 rotatable bonds, 3 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-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate is sourced from PubChem (CID 163183384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).