tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate

C25H28ClF3N10O3 — CID 118578154

IUPACtert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)CC1C(F)(F)F
InChIInChI=1S/C25H28ClF3N10O3/c1-24(2,3)42-23(41)38-10-9-37(12-16(38)25(27,28)29)39-17(34-15-6-4-5-14(26)18(15)21(39)40)7-8-33-20-13(11-30)19(31)35-22(32)36-20/h4-6,16H,7-10,12H2,1-3H3,(H5,31,32,33,35,36)
InChIKeyDTBOTZBMUJRKBW-UHFFFAOYSA-N
MW609.01 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 118578154) has the molecular formula C25H28ClF3N10O3 and a molecular weight of 609.01 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID118578154
Molecular FormulaC25H28ClF3N10O3
Molecular Weight609.01 g/mol
Exact Mass608.20
IUPAC Nametert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)CC1C(F)(F)F
InChIInChI=1S/C25H28ClF3N10O3/c1-24(2,3)42-23(41)38-10-9-37(12-16(38)25(27,28)29)39-17(34-15-6-4-5-14(26)18(15)21(39)40)7-8-33-20-13(11-30)19(31)35-22(32)36-20/h4-6,16H,7-10,12H2,1-3H3,(H5,31,32,33,35,36)
InChIKeyDTBOTZBMUJRKBW-UHFFFAOYSA-N
XLogP2.65
TPSA181.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.01
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572345
2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237296
2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237627
2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237995
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90238006
tert-butyl 3-[[5-chloro-2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 118573805
tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572244
2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237113
2,4-diamino-6-[1-[5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572303
5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
CID 118578236
tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572202
tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 118573809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate (CID 118578154) is tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)CC1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is DTBOTZBMUJRKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N10O3/c1-24(2,3)42-23(41)38-10-9-37(12-16(38)25(27,28)29)39-17(34-15-6-4-5-14(26)18(15)21(39)40)7-8-33-20-13(11-30)19(31)35-22(32)36-20/h4-6,16H,7-10,12H2,1-3H3,(H5,31,32,33,35,36).
What are the key properties of tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 609.01 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 118578154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).