benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate

C29H30ClN5O4 — CID 86677657

IUPACbenzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate
SMILESCCOc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C29H30ClN5O4/c1-4-38-26-21(18(3)35-11-10-23(36)25-27(31)32-16-33-28(25)35)12-22(30)17(2)24(26)20-13-34(14-20)29(37)39-15-19-8-6-5-7-9-19/h5-12,16,18,20H,4,13-15H2,1-3H3,(H2,31,32,33)
InChIKeyJOGQYXFSLMQTQK-UHFFFAOYSA-N
MW548.04 g/mol
LogP5.08
Rot. Bonds7

About benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate

benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate (PubChem CID 86677657) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate
PubChem CID86677657
Molecular FormulaC29H30ClN5O4
Molecular Weight548.04 g/mol
Exact Mass547.20
IUPAC Namebenzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate
SMILESCCOc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C29H30ClN5O4/c1-4-38-26-21(18(3)35-11-10-23(36)25-27(31)32-16-33-28(25)35)12-22(30)17(2)24(26)20-13-34(14-20)29(37)39-15-19-8-6-5-7-9-19/h5-12,16,18,20H,4,13-15H2,1-3H3,(H2,31,32,33)
InChIKeyJOGQYXFSLMQTQK-UHFFFAOYSA-N
XLogP5.08
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate (CID 86677657) is benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate is CCOc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate?
The InChIKey is JOGQYXFSLMQTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c1-4-38-26-21(18(3)35-11-10-23(36)25-27(31)32-16-33-28(25)35)12-22(30)17(2)24(26)20-13-34(14-20)29(37)39-15-19-8-6-5-7-9-19/h5-12,16,18,20H,4,13-15H2,1-3H3,(H2,31,32,33).
What are the key properties of benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate?
benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate has a molecular weight of 548.04 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate is sourced from PubChem (CID 86677657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).