tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate

C30H32Cl2N6O3 — CID 143380399

IUPACtert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate
SMILESCCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc(NC=CC3CCN(C(=O)OC(C)(C)C)C3)n2c1=O
InChIInChI=1S/C30H32Cl2N6O3/c1-5-37-28(39)38-26(35-37)24(20-6-10-22(31)11-7-20)25(21-8-12-23(32)13-9-21)34-27(38)33-16-14-19-15-17-36(18-19)29(40)41-30(2,3)4/h6-14,16,19H,5,15,17-18H2,1-4H3,(H,33,34)
InChIKeyDSQVKHIXLOEXBG-UHFFFAOYSA-N
MW595.53 g/mol
LogP6.73
Rot. Bonds6

About tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate (PubChem CID 143380399) has the molecular formula C30H32Cl2N6O3 and a molecular weight of 595.53 g/mol. Its IUPAC name is tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate
PubChem CID143380399
Molecular FormulaC30H32Cl2N6O3
Molecular Weight595.53 g/mol
Exact Mass594.19
IUPAC Nametert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate
SMILESCCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc(NC=CC3CCN(C(=O)OC(C)(C)C)C3)n2c1=O
InChIInChI=1S/C30H32Cl2N6O3/c1-5-37-28(39)38-26(35-37)24(20-6-10-22(31)11-7-20)25(21-8-12-23(32)13-9-21)34-27(38)33-16-14-19-15-17-36(18-19)29(40)41-30(2,3)4/h6-14,16,19H,5,15,17-18H2,1-4H3,(H,33,34)
InChIKeyDSQVKHIXLOEXBG-UHFFFAOYSA-N
XLogP6.73
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 69209918
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 69212458
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 146198411
tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 67382808
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352596
tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 156864077
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate (CID 143380399) is tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate is CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc(NC=CC3CCN(C(=O)OC(C)(C)C)C3)n2c1=O.
What is the InChIKey of tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is DSQVKHIXLOEXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N6O3/c1-5-37-28(39)38-26(35-37)24(20-6-10-22(31)11-7-20)25(21-8-12-23(32)13-9-21)34-27(38)33-16-14-19-15-17-36(18-19)29(40)41-30(2,3)4/h6-14,16,19H,5,15,17-18H2,1-4H3,(H,33,34).
What are the key properties of tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 595.53 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143380399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).