2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate

C32H43ClN6O3 — CID 123307826

IUPAC2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate
SMILESCCOc1c(C(C)N2CC(CC)=C(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C(C)(C)C(=O)OCC(C)C)C1
InChIInChI=1S/C32H43ClN6O3/c1-9-21-15-39(30-26(19(21)5)29(35)36-17-37-30)20(6)23-11-25(33)24(12-34)27(28(23)41-10-2)22-13-38(14-22)32(7,8)31(40)42-16-18(3)4/h11,17-18,20,22H,9-10,13-16H2,1-8H3,(H2,35,36,37)
InChIKeyUUHDZJKTYXRLHX-UHFFFAOYSA-N
MW595.19 g/mol
LogP6.12
Rot. Bonds10

About 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate

2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate (PubChem CID 123307826) has the molecular formula C32H43ClN6O3 and a molecular weight of 595.19 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate
PubChem CID123307826
Molecular FormulaC32H43ClN6O3
Molecular Weight595.19 g/mol
Exact Mass594.31
IUPAC Name2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate
SMILESCCOc1c(C(C)N2CC(CC)=C(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C(C)(C)C(=O)OCC(C)C)C1
InChIInChI=1S/C32H43ClN6O3/c1-9-21-15-39(30-26(19(21)5)29(35)36-17-37-30)20(6)23-11-25(33)24(12-34)27(28(23)41-10-2)22-13-38(14-22)32(7,8)31(40)42-16-18(3)4/h11,17-18,20,22H,9-10,13-16H2,1-8H3,(H2,35,36,37)
InChIKeyUUHDZJKTYXRLHX-UHFFFAOYSA-N
XLogP6.12
TPSA117.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.19
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate?
The IUPAC name of 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate (CID 123307826) is 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate?
The canonical SMILES for 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate is CCOc1c(C(C)N2CC(CC)=C(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C(C)(C)C(=O)OCC(C)C)C1.
What is the InChIKey of 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate?
The InChIKey is UUHDZJKTYXRLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O3/c1-9-21-15-39(30-26(19(21)5)29(35)36-17-37-30)20(6)23-11-25(33)24(12-34)27(28(23)41-10-2)22-13-38(14-22)32(7,8)31(40)42-16-18(3)4/h11,17-18,20,22H,9-10,13-16H2,1-8H3,(H2,35,36,37).
What are the key properties of 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate?
2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate has a molecular weight of 595.19 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-[5-[1-(4-amino-6-ethyl-5-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 123307826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).