4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile

C23H29ClN6O2 — CID 130253858

IUPAC4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile
SMILESC=C(C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C#N)c(C2CN(CCO)C2)c1OCC
InChIInChI=1S/C23H29ClN6O2/c1-5-32-21-16(14(4)29-23-19(13(2)3)22(26)27-12-28-23)8-18(24)17(9-25)20(21)15-10-30(11-15)6-7-31/h8,12,14-15,31H,2,5-7,10-11H2,1,3-4H3,(H3,26,27,28,29)
InChIKeyQCHPUIBXMHGEME-UHFFFAOYSA-N
MW456.98 g/mol
LogP3.58
Rot. Bonds9

About 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile

4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile (PubChem CID 130253858) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile
PubChem CID130253858
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile
SMILESC=C(C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C#N)c(C2CN(CCO)C2)c1OCC
InChIInChI=1S/C23H29ClN6O2/c1-5-32-21-16(14(4)29-23-19(13(2)3)22(26)27-12-28-23)8-18(24)17(9-25)20(21)15-10-30(11-15)6-7-31/h8,12,14-15,31H,2,5-7,10-11H2,1,3-4H3,(H3,26,27,28,29)
InChIKeyQCHPUIBXMHGEME-UHFFFAOYSA-N
XLogP3.58
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate
CID 130254637
4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile
CID 130254598
4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxypropyl)azetidin-3-yl]benzonitrile
CID 174732683
4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile
CID 155489956
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide
CID 89420840
2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
CID 89425840
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile
CID 89423166
2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanamide
CID 86677794
5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide
CID 144547957
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-(5-oxopyrrolidin-3-yl)benzonitrile
CID 78320854
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
CID 144548012
2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 89420813

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile (CID 130253858) is 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile is C=C(C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C#N)c(C2CN(CCO)C2)c1OCC.
What is the InChIKey of 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile?
The InChIKey is QCHPUIBXMHGEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c1-5-32-21-16(14(4)29-23-19(13(2)3)22(26)27-12-28-23)8-18(24)17(9-25)20(21)15-10-30(11-15)6-7-31/h8,12,14-15,31H,2,5-7,10-11H2,1,3-4H3,(H3,26,27,28,29).
What are the key properties of 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile?
4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile has a molecular weight of 456.98 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile is sourced from PubChem (CID 130253858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).