5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C24H25ClN6O2 — CID 71510628

IUPAC5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1c(C(C)n2ccc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C24H25ClN6O2/c1-13-18(25)10-17(14(2)31-9-8-16-22(26)28-12-29-23(16)31)21(33-5)20(13)15-6-7-19(27-11-15)24(32)30(3)4/h6-12,14H,1-5H3,(H2,26,28,29)
InChIKeyRCULREUPLKRTQM-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.36
Rot. Bonds5

About 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 71510628) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID71510628
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1c(C(C)n2ccc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C24H25ClN6O2/c1-13-18(25)10-17(14(2)31-9-8-16-22(26)28-12-29-23(16)31)21(33-5)20(13)15-6-7-19(27-11-15)24(32)30(3)4/h6-12,14H,1-5H3,(H2,26,28,29)
InChIKeyRCULREUPLKRTQM-UHFFFAOYSA-N
XLogP4.36
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 71510628) is 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is COc1c(C(C)n2ccc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.
What is the InChIKey of 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is RCULREUPLKRTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-13-18(25)10-17(14(2)31-9-8-16-22(26)28-12-29-23(16)31)21(33-5)20(13)15-6-7-19(27-11-15)24(32)30(3)4/h6-12,14H,1-5H3,(H2,26,28,29).
What are the key properties of 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 464.96 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 71510628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).