3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide

C23H27ClN8O2 — CID 89420840

IUPAC3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide
SMILESCCNC(=O)N1CC(c2c(C#N)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OCC)C1
InChIInChI=1S/C23H27ClN8O2/c1-5-27-23(33)31-9-14(10-31)19-16(8-25)17(24)7-15(20(19)34-6-2)13(4)32-22-18(12(3)30-32)21(26)28-11-29-22/h7,11,13-14H,5-6,9-10H2,1-4H3,(H,27,33)(H2,26,28,29)
InChIKeyHHFHPZCNCGRYSA-UHFFFAOYSA-N
MW482.98 g/mol
LogP3.38
Rot. Bonds6

About 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide

3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide (PubChem CID 89420840) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide
PubChem CID89420840
Molecular FormulaC23H27ClN8O2
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC Name3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide
SMILESCCNC(=O)N1CC(c2c(C#N)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OCC)C1
InChIInChI=1S/C23H27ClN8O2/c1-5-27-23(33)31-9-14(10-31)19-16(8-25)17(24)7-15(20(19)34-6-2)13(4)32-22-18(12(3)30-32)21(26)28-11-29-22/h7,11,13-14H,5-6,9-10H2,1-4H3,(H,27,33)(H2,26,28,29)
InChIKeyHHFHPZCNCGRYSA-UHFFFAOYSA-N
XLogP3.38
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide?
The IUPAC name of 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) is 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide.
What is the SMILES notation for 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide?
The canonical SMILES for 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide is CCNC(=O)N1CC(c2c(C#N)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OCC)C1.
What is the InChIKey of 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide?
The InChIKey is HHFHPZCNCGRYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c1-5-27-23(33)31-9-14(10-31)19-16(8-25)17(24)7-15(20(19)34-6-2)13(4)32-22-18(12(3)30-32)21(26)28-11-29-22/h7,11,13-14H,5-6,9-10H2,1-4H3,(H,27,33)(H2,26,28,29).
What are the key properties of 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide?
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide has a molecular weight of 482.98 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide is sourced from PubChem (CID 89420840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).