tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate

C25H29ClN8O3 — CID 118573809

IUPACtert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClN8O3/c1-14(31-21-16(11-27)20(28)29-13-30-21)22-32-18-9-5-8-17(26)19(18)23(35)34(22)12-15-7-6-10-33(15)24(36)37-25(2,3)4/h5,8-9,13-15H,6-7,10,12H2,1-4H3,(H3,28,29,30,31)/t14-,15?/m0/s1
InChIKeyJGQMUQCUPUKPJX-MLCCFXAWSA-N
MW525.01 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 118573809) has the molecular formula C25H29ClN8O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID118573809
Molecular FormulaC25H29ClN8O3
Molecular Weight525.01 g/mol
Exact Mass524.21
IUPAC Nametert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClN8O3/c1-14(31-21-16(11-27)20(28)29-13-30-21)22-32-18-9-5-8-17(26)19(18)23(35)34(22)12-15-7-6-10-33(15)24(36)37-25(2,3)4/h5,8-9,13-15H,6-7,10,12H2,1-4H3,(H3,28,29,30,31)/t14-,15?/m0/s1
InChIKeyJGQMUQCUPUKPJX-MLCCFXAWSA-N
XLogP3.87
TPSA152.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036
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
4-amino-6-[[(1S)-1-[3-(3-amino-2-methylpropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573628
4-amino-6-[1-[5-chloro-3-(1-methylpiperidin-4-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572588
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572597
4-amino-6-[[(1S)-1-[3-(4-aminobutan-2-yl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573675
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea
CID 118571382
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555
3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate
CID 118574296
2-[(1S)-1-[(6-amino-5-ethynylpyrimidin-4-yl)amino]ethyl]-5-chloro-3-cyclopropylquinazolin-4-one
CID 118522306
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate is C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JGQMUQCUPUKPJX-MLCCFXAWSA-N. The full InChI is InChI=1S/C25H29ClN8O3/c1-14(31-21-16(11-27)20(28)29-13-30-21)22-32-18-9-5-8-17(26)19(18)23(35)34(22)12-15-7-6-10-33(15)24(36)37-25(2,3)4/h5,8-9,13-15H,6-7,10,12H2,1-4H3,(H3,28,29,30,31)/t14-,15?/m0/s1.
What are the key properties of tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 525.01 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118573809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).