tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate

C19H26ClN5O4 — CID 123337833

IUPACtert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate
SMILESC=CC(CC1CC(C)OCO1)n1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C19H26ClN5O4/c1-6-12(8-13-7-11(2)27-10-28-13)25-9-21-14-15(20)22-17(23-16(14)25)24-18(26)29-19(3,4)5/h6,9,11-13H,1,7-8,10H2,2-5H3,(H,22,23,24,26)
InChIKeyJFEIZPQPNQFGRP-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.10
Rot. Bonds5

About tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate

tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate (PubChem CID 123337833) has the molecular formula C19H26ClN5O4 and a molecular weight of 423.90 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate
PubChem CID123337833
Molecular FormulaC19H26ClN5O4
Molecular Weight423.90 g/mol
Exact Mass423.17
IUPAC Nametert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate
SMILESC=CC(CC1CC(C)OCO1)n1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C19H26ClN5O4/c1-6-12(8-13-7-11(2)27-10-28-13)25-9-21-14-15(20)22-17(23-16(14)25)24-18(26)29-19(3,4)5/h6,9,11-13H,1,7-8,10H2,2-5H3,(H,22,23,24,26)
InChIKeyJFEIZPQPNQFGRP-UHFFFAOYSA-N
XLogP4.10
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate
CID 101468067
methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate
CID 144963159
tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate
CID 159569390
ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate
CID 141386995
2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 11249009
tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
CID 10501256
[(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 102485573
tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
CID 138756526
tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 46910444
2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 101355005
tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87238424
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate (CID 123337833) is tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate is C=CC(CC1CC(C)OCO1)n1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21.
What is the InChIKey of tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate?
The InChIKey is JFEIZPQPNQFGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O4/c1-6-12(8-13-7-11(2)27-10-28-13)25-9-21-14-15(20)22-17(23-16(14)25)24-18(26)29-19(3,4)5/h6,9,11-13H,1,7-8,10H2,2-5H3,(H,22,23,24,26).
What are the key properties of tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate?
tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate has a molecular weight of 423.90 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate is sourced from PubChem (CID 123337833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).