tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate

C25H25ClN8O3 — CID 140644530

IUPACtert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate
SMILESC[C@@H](c1ccccc1)n1c(Cn2cnc3c(NC(=O)OC(C)(C)C)ncnc32)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C25H25ClN8O3/c1-15(16-8-6-5-7-9-16)34-18(31-33-11-10-17(26)20(33)23(34)35)12-32-14-29-19-21(27-13-28-22(19)32)30-24(36)37-25(2,3)4/h5-11,13-15H,12H2,1-4H3,(H,27,28,30,36)/t15-/m0/s1
InChIKeyNLWNOLPCXOFHSZ-HNNXBMFYSA-N
MW520.98 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate

tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate (PubChem CID 140644530) has the molecular formula C25H25ClN8O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate
PubChem CID140644530
Molecular FormulaC25H25ClN8O3
Molecular Weight520.98 g/mol
Exact Mass520.17
IUPAC Nametert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate
SMILESC[C@@H](c1ccccc1)n1c(Cn2cnc3c(NC(=O)OC(C)(C)C)ncnc32)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C25H25ClN8O3/c1-15(16-8-6-5-7-9-16)34-18(31-33-11-10-17(26)20(33)23(34)35)12-32-14-29-19-21(27-13-28-22(19)32)30-24(36)37-25(2,3)4/h5-11,13-15H,12H2,1-4H3,(H,27,28,30,36)/t15-/m0/s1
InChIKeyNLWNOLPCXOFHSZ-HNNXBMFYSA-N
XLogP4.29
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 70674937
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate
CID 166874038
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
CID 46898631
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
CID 154717362
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate
CID 154716907
tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
CID 167549175
methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate
CID 70011748
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752179
benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate
CID 25003082
tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate
CID 144558052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate (CID 140644530) is tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate is C[C@@H](c1ccccc1)n1c(Cn2cnc3c(NC(=O)OC(C)(C)C)ncnc32)nn2ccc(Cl)c2c1=O.
What is the InChIKey of tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate?
The InChIKey is NLWNOLPCXOFHSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25ClN8O3/c1-15(16-8-6-5-7-9-16)34-18(31-33-11-10-17(26)20(33)23(34)35)12-32-14-29-19-21(27-13-28-22(19)32)30-24(36)37-25(2,3)4/h5-11,13-15H,12H2,1-4H3,(H,27,28,30,36)/t15-/m0/s1.
What are the key properties of tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate?
tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate has a molecular weight of 520.98 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate is sourced from PubChem (CID 140644530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).