tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C26H33ClFN5O5S — CID 86675335

IUPACtert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCCC1c2c(ncnc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)c(F)c3)NC(=O)OC(C)(C)C)CC2)CS1(=O)=O
InChIInChI=1S/C26H33ClFN5O5S/c1-5-21-22-20(14-39(21,36)37)29-15-30-23(22)32-8-10-33(11-9-32)24(34)19(31-25(35)38-26(2,3)4)13-16-6-7-17(27)18(28)12-16/h6-7,12,15,19,21H,5,8-11,13-14H2,1-4H3,(H,31,35)/t19-,21?/m1/s1
InChIKeyXTPPESZBTPQMFF-YMBRHYMPSA-N
MW582.10 g/mol
LogP3.43
Rot. Bonds6

About tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 86675335) has the molecular formula C26H33ClFN5O5S and a molecular weight of 582.10 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID86675335
Molecular FormulaC26H33ClFN5O5S
Molecular Weight582.10 g/mol
Exact Mass581.19
IUPAC Nametert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCCC1c2c(ncnc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)c(F)c3)NC(=O)OC(C)(C)C)CC2)CS1(=O)=O
InChIInChI=1S/C26H33ClFN5O5S/c1-5-21-22-20(14-39(21,36)37)29-15-30-23(22)32-8-10-33(11-9-32)24(34)19(31-25(35)38-26(2,3)4)13-16-6-7-17(27)18(28)12-16/h6-7,12,15,19,21H,5,8-11,13-14H2,1-4H3,(H,31,35)/t19-,21?/m1/s1
InChIKeyXTPPESZBTPQMFF-YMBRHYMPSA-N
XLogP3.43
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.10
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 86675335) is tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CCC1c2c(ncnc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)c(F)c3)NC(=O)OC(C)(C)C)CC2)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is XTPPESZBTPQMFF-YMBRHYMPSA-N. The full InChI is InChI=1S/C26H33ClFN5O5S/c1-5-21-22-20(14-39(21,36)37)29-15-30-23(22)32-8-10-33(11-9-32)24(34)19(31-25(35)38-26(2,3)4)13-16-6-7-17(27)18(28)12-16/h6-7,12,15,19,21H,5,8-11,13-14H2,1-4H3,(H,31,35)/t19-,21?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 582.10 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86675335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).