5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C26H27ClN6O3 — CID 71508935

IUPAC5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C26H27ClN6O3/c1-6-36-23-17(15(3)33-10-9-20(34)22-24(28)30-13-31-25(22)33)11-18(27)14(2)21(23)16-7-8-19(29-12-16)26(35)32(4)5/h7-13,15H,6H2,1-5H3,(H2,28,30,31)
InChIKeyMKJFFPOJZAUGHO-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.11
Rot. Bonds6

About 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 71508935) has the molecular formula C26H27ClN6O3 and a molecular weight of 506.99 g/mol. Its IUPAC name is 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID71508935
Molecular FormulaC26H27ClN6O3
Molecular Weight506.99 g/mol
Exact Mass506.18
IUPAC Name5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C26H27ClN6O3/c1-6-36-23-17(15(3)33-10-9-20(34)22-24(28)30-13-31-25(22)33)11-18(27)14(2)21(23)16-7-8-19(29-12-16)26(35)32(4)5/h7-13,15H,6H2,1-5H3,(H2,28,30,31)
InChIKeyMKJFFPOJZAUGHO-UHFFFAOYSA-N
XLogP4.11
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 71508935) is 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.
What is the InChIKey of 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is MKJFFPOJZAUGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3/c1-6-36-23-17(15(3)33-10-9-20(34)22-24(28)30-13-31-25(22)33)11-18(27)14(2)21(23)16-7-8-19(29-12-16)26(35)32(4)5/h7-13,15H,6H2,1-5H3,(H2,28,30,31).
What are the key properties of 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 71508935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).