4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

C29H36F3N7O2S — CID 143953384

IUPAC4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(c2nc(N3CCc4cc(OC)c(OC)cc4C3CCC)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C29H36F3N7O2S/c1-5-7-18-14-20-25(37-11-12-39(24(33)16-37)27(34)29(30,31)32)35-28(36-26(20)42-18)38-10-9-17-13-22(40-3)23(41-4)15-19(17)21(38)8-6-2/h13-15,21,33-34H,5-12,16H2,1-4H3/b33-24+,34-27+
InChIKeyMJHIBFYLBSVURP-LZSAFNKESA-N
MW603.72 g/mol
LogP6.20
Rot. Bonds8

About 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (PubChem CID 143953384) has the molecular formula C29H36F3N7O2S and a molecular weight of 603.72 g/mol. Its IUPAC name is 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.

Molecular Properties

Compound Name4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
PubChem CID143953384
Molecular FormulaC29H36F3N7O2S
Molecular Weight603.72 g/mol
Exact Mass603.26
IUPAC Name4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(c2nc(N3CCc4cc(OC)c(OC)cc4C3CCC)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C29H36F3N7O2S/c1-5-7-18-14-20-25(37-11-12-39(24(33)16-37)27(34)29(30,31)32)35-28(36-26(20)42-18)38-10-9-17-13-22(40-3)23(41-4)15-19(17)21(38)8-6-2/h13-15,21,33-34H,5-12,16H2,1-4H3/b33-24+,34-27+
InChIKeyMJHIBFYLBSVURP-LZSAFNKESA-N
XLogP6.20
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 143953470
ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate
CID 143953417
3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol
CID 143953498
2-(3-methylpiperidin-1-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 70909950
2-[4-(cyclopentylmethyl)piperazin-1-yl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334237
2-indol-1-yl-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334008
1-methyl-4-[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]piperazin-2-one
CID 58333943
N-[[(3R)-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]pyrrolidin-3-yl]methyl]acetamide
CID 58333887
N-[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]pyrrolidin-3-yl]propanamide
CID 123989575
6-propyl-2-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58333786
tert-butyl N-[[(3S)-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]pyrrolidin-3-yl]methyl]carbamate
CID 58333748
N-[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]pyrazol-4-yl]acetamide
CID 58334299

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The IUPAC name of 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (CID 143953384) is 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.
What is the SMILES notation for 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The canonical SMILES for 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is [H]/N=C1\CN(c2nc(N3CCc4cc(OC)c(OC)cc4C3CCC)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The InChIKey is MJHIBFYLBSVURP-LZSAFNKESA-N. The full InChI is InChI=1S/C29H36F3N7O2S/c1-5-7-18-14-20-25(37-11-12-39(24(33)16-37)27(34)29(30,31)32)35-28(36-26(20)42-18)38-10-9-17-13-22(40-3)23(41-4)15-19(17)21(38)8-6-2/h13-15,21,33-34H,5-12,16H2,1-4H3/b33-24+,34-27+.
What are the key properties of 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine has a molecular weight of 603.72 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is sourced from PubChem (CID 143953384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).