N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide

C31H39N5O6S — CID 166919062

IUPACN-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C3CC(C)(C)OC(C)(C)C3)cc(S(C)(=O)=O)n2)c(-c2ccc3c(n2)OCC(C)(C)O3)cn1
InChIInChI=1S/C31H39N5O6S/c1-18(37)33-25-13-23(21(16-32-25)22-9-10-24-28(35-22)40-17-31(6,7)41-24)34-26-11-19(12-27(36-26)43(8,38)39)20-14-29(2,3)42-30(4,5)15-20/h9-13,16,20H,14-15,17H2,1-8H3,(H2,32,33,34,36,37)
InChIKeyJYOMZSHESGXMQT-UHFFFAOYSA-N
MW609.75 g/mol
LogP5.65
Rot. Bonds6

About N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide

N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide (PubChem CID 166919062) has the molecular formula C31H39N5O6S and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide
PubChem CID166919062
Molecular FormulaC31H39N5O6S
Molecular Weight609.75 g/mol
Exact Mass609.26
IUPAC NameN-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C3CC(C)(C)OC(C)(C)C3)cc(S(C)(=O)=O)n2)c(-c2ccc3c(n2)OCC(C)(C)O3)cn1
InChIInChI=1S/C31H39N5O6S/c1-18(37)33-25-13-23(21(16-32-25)22-9-10-24-28(35-22)40-17-31(6,7)41-24)34-26-11-19(12-27(36-26)43(8,38)39)20-14-29(2,3)42-30(4,5)15-20/h9-13,16,20H,14-15,17H2,1-8H3,(H2,32,33,34,36,37)
InChIKeyJYOMZSHESGXMQT-UHFFFAOYSA-N
XLogP5.65
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide (CID 166919062) is N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2cc(C3CC(C)(C)OC(C)(C)C3)cc(S(C)(=O)=O)n2)c(-c2ccc3c(n2)OCC(C)(C)O3)cn1.
What is the InChIKey of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide?
The InChIKey is JYOMZSHESGXMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6S/c1-18(37)33-25-13-23(21(16-32-25)22-9-10-24-28(35-22)40-17-31(6,7)41-24)34-26-11-19(12-27(36-26)43(8,38)39)20-14-29(2,3)42-30(4,5)15-20/h9-13,16,20H,14-15,17H2,1-8H3,(H2,32,33,34,36,37).
What are the key properties of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide?
N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide has a molecular weight of 609.75 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[6-methylsulfonyl-4-(2,2,6,6-tetramethyloxan-4-yl)-2-pyridinyl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 166919062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).