2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol

C27H33F3N6O4S2 — CID 170317568

IUPAC2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol
SMILESCCc1nc(N2CCN(CCO)[C@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)[C@@H](C)OCCS3(=O)=O)n1
InChIInChI=1S/C27H33F3N6O4S2/c1-4-19-20(5-6-23(32-19)36-8-7-35(9-10-37)16(2)15-36)33-26-31-14-18(27(28,29)30)24(34-26)21-13-22-25(41-21)17(3)40-11-12-42(22,38)39/h5-6,13-14,16-17,37H,4,7-12,15H2,1-3H3,(H,31,33,34)/t16-,17-/m1/s1
InChIKeyOGNVMPGDRBJJLE-IAGOWNOFSA-N
MW626.73 g/mol
LogP4.29
Rot. Bonds7

About 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol

2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol (PubChem CID 170317568) has the molecular formula C27H33F3N6O4S2 and a molecular weight of 626.73 g/mol. Its IUPAC name is 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol
PubChem CID170317568
Molecular FormulaC27H33F3N6O4S2
Molecular Weight626.73 g/mol
Exact Mass626.20
IUPAC Name2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol
SMILESCCc1nc(N2CCN(CCO)[C@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)[C@@H](C)OCCS3(=O)=O)n1
InChIInChI=1S/C27H33F3N6O4S2/c1-4-19-20(5-6-23(32-19)36-8-7-35(9-10-37)16(2)15-36)33-26-31-14-18(27(28,29)30)24(34-26)21-13-22-25(41-21)17(3)40-11-12-42(22,38)39/h5-6,13-14,16-17,37H,4,7-12,15H2,1-3H3,(H,31,33,34)/t16-,17-/m1/s1
InChIKeyOGNVMPGDRBJJLE-IAGOWNOFSA-N
XLogP4.29
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol (CID 170317568) is 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol is CCc1nc(N2CCN(CCO)[C@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)[C@@H](C)OCCS3(=O)=O)n1.
What is the InChIKey of 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol?
The InChIKey is OGNVMPGDRBJJLE-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H33F3N6O4S2/c1-4-19-20(5-6-23(32-19)36-8-7-35(9-10-37)16(2)15-36)33-26-31-14-18(27(28,29)30)24(34-26)21-13-22-25(41-21)17(3)40-11-12-42(22,38)39/h5-6,13-14,16-17,37H,4,7-12,15H2,1-3H3,(H,31,33,34)/t16-,17-/m1/s1.
What are the key properties of 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol?
2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol has a molecular weight of 626.73 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol is sourced from PubChem (CID 170317568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).