propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate

C29H40F3N7O2S — CID 91182996

IUPACpropan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCCC(CCCCCC(=O)OC(C)C)C3)nc2s1
InChIInChI=1S/C29H40F3N7O2S/c1-4-9-21-16-22-25(37-14-15-39-23(18-37)35-36-27(39)29(30,31)32)33-28(34-26(22)42-21)38-13-8-11-20(17-38)10-6-5-7-12-24(40)41-19(2)3/h16,19-20H,4-15,17-18H2,1-3H3
InChIKeyBAEIUSUXNDNJPB-UHFFFAOYSA-N
MW607.75 g/mol
LogP6.39
Rot. Bonds11

About propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate

propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate (PubChem CID 91182996) has the molecular formula C29H40F3N7O2S and a molecular weight of 607.75 g/mol. Its IUPAC name is propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate
PubChem CID91182996
Molecular FormulaC29H40F3N7O2S
Molecular Weight607.75 g/mol
Exact Mass607.29
IUPAC Namepropan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCCC(CCCCCC(=O)OC(C)C)C3)nc2s1
InChIInChI=1S/C29H40F3N7O2S/c1-4-9-21-16-22-25(37-14-15-39-23(18-37)35-36-27(39)29(30,31)32)33-28(34-26(22)42-21)38-13-8-11-20(17-38)10-6-5-7-12-24(40)41-19(2)3/h16,19-20H,4-15,17-18H2,1-3H3
InChIKeyBAEIUSUXNDNJPB-UHFFFAOYSA-N
XLogP6.39
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate?
The IUPAC name of propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate (CID 91182996) is propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate.
What is the SMILES notation for propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate?
The canonical SMILES for propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCCC(CCCCCC(=O)OC(C)C)C3)nc2s1.
What is the InChIKey of propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate?
The InChIKey is BAEIUSUXNDNJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O2S/c1-4-9-21-16-22-25(37-14-15-39-23(18-37)35-36-27(39)29(30,31)32)33-28(34-26(22)42-21)38-13-8-11-20(17-38)10-6-5-7-12-24(40)41-19(2)3/h16,19-20H,4-15,17-18H2,1-3H3.
What are the key properties of propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate?
propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate has a molecular weight of 607.75 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]hexanoate is sourced from PubChem (CID 91182996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).