tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C23H27ClF3N5O2 — CID 156843179

IUPACtert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c2C(C(F)(F)F)N(Cc2ccccc2)C3)CC1
InChIInChI=1S/C23H27ClF3N5O2/c1-22(2,3)34-21(33)31-11-9-30(10-12-31)19-17-16(28-20(24)29-19)14-32(18(17)23(25,26)27)13-15-7-5-4-6-8-15/h4-8,18H,9-14H2,1-3H3
InChIKeyIGKQQRLYSZKZHH-UHFFFAOYSA-N
MW497.95 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156843179) has the molecular formula C23H27ClF3N5O2 and a molecular weight of 497.95 g/mol. Its IUPAC name is tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID156843179
Molecular FormulaC23H27ClF3N5O2
Molecular Weight497.95 g/mol
Exact Mass497.18
IUPAC Nametert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c2C(C(F)(F)F)N(Cc2ccccc2)C3)CC1
InChIInChI=1S/C23H27ClF3N5O2/c1-22(2,3)34-21(33)31-11-9-30(10-12-31)19-17-16(28-20(24)29-19)14-32(18(17)23(25,26)27)13-15-7-5-4-6-8-15/h4-8,18H,9-14H2,1-3H3
InChIKeyIGKQQRLYSZKZHH-UHFFFAOYSA-N
XLogP4.81
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 159548901
tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162467077
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 134325648
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132
tert-butyl 2-chloro-4-[(3S)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851819
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326031
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 156843179) is tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c2C(C(F)(F)F)N(Cc2ccccc2)C3)CC1.
What is the InChIKey of tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is IGKQQRLYSZKZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N5O2/c1-22(2,3)34-21(33)31-11-9-30(10-12-31)19-17-16(28-20(24)29-19)14-32(18(17)23(25,26)27)13-15-7-5-4-6-8-15/h4-8,18H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 497.95 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156843179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).