tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate

C14H16Cl2N4O2 — CID 169468629

IUPACtert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C14H16Cl2N4O2/c1-14(2,3)22-13(21)17-6-4-5-8-7-18-11-9(8)10(15)19-12(16)20-11/h4-5,7H,6H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyAIXHLTXREPSTTQ-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate (PubChem CID 169468629) has the molecular formula C14H16Cl2N4O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate
PubChem CID169468629
Molecular FormulaC14H16Cl2N4O2
Molecular Weight343.21 g/mol
Exact Mass342.07
IUPAC Nametert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C14H16Cl2N4O2/c1-14(2,3)22-13(21)17-6-4-5-8-7-18-11-9(8)10(15)19-12(16)20-11/h4-5,7H,6H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyAIXHLTXREPSTTQ-UHFFFAOYSA-N
XLogP3.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate
CID 169468572
tert-butyl N-[3-(4-oxo-1H-pyridin-3-yl)prop-2-enyl]carbamate
CID 169466990
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(6-chloropyridazin-3-yl)prop-2-enyl]carbamate
CID 169468523
tert-butyl N-[3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169467613
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
tert-butyl N-[3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)prop-2-enyl]carbamate
CID 169467243
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
CID 169467497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate (CID 169468629) is tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1c[nH]c2nc(Cl)nc(Cl)c12.
What is the InChIKey of tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate?
The InChIKey is AIXHLTXREPSTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2/c1-14(2,3)22-13(21)17-6-4-5-8-7-18-11-9(8)10(15)19-12(16)20-11/h4-5,7H,6H2,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate has a molecular weight of 343.21 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).