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

C28H34N6O6S — CID 166918676

IUPACN-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
SMILESCOC[C@H]1CCN(c2cc(Nc3cc(NC(C)=O)ncc3-c3ccc4c(n3)OCC(C)(C)O4)nc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C28H34N6O6S/c1-17(35)30-24-12-22(20(13-29-24)21-6-7-23-27(32-21)39-16-28(2,3)40-23)31-25-10-19(11-26(33-25)41(5,36)37)34-9-8-18(14-34)15-38-4/h6-7,10-13,18H,8-9,14-16H2,1-5H3,(H2,29,30,31,33,35)/t18-/m0/s1
InChIKeyPEQVYEVVTVFJRA-SFHVURJKSA-N
MW582.68 g/mol
LogP3.67
Rot. Bonds8

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

N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide (PubChem CID 166918676) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-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-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
PubChem CID166918676
Molecular FormulaC28H34N6O6S
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC NameN-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
SMILESCOC[C@H]1CCN(c2cc(Nc3cc(NC(C)=O)ncc3-c3ccc4c(n3)OCC(C)(C)O4)nc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C28H34N6O6S/c1-17(35)30-24-12-22(20(13-29-24)21-6-7-23-27(32-21)39-16-28(2,3)40-23)31-25-10-19(11-26(33-25)41(5,36)37)34-9-8-18(14-34)15-38-4/h6-7,10-13,18H,8-9,14-16H2,1-5H3,(H2,29,30,31,33,35)/t18-/m0/s1
InChIKeyPEQVYEVVTVFJRA-SFHVURJKSA-N
XLogP3.67
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-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-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-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-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide (CID 166918676) is N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-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-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-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-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide is COC[C@H]1CCN(c2cc(Nc3cc(NC(C)=O)ncc3-c3ccc4c(n3)OCC(C)(C)O4)nc(S(C)(=O)=O)c2)C1.
What is the InChIKey of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide?
The InChIKey is PEQVYEVVTVFJRA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34N6O6S/c1-17(35)30-24-12-22(20(13-29-24)21-6-7-23-27(32-21)39-16-28(2,3)40-23)31-25-10-19(11-26(33-25)41(5,36)37)34-9-8-18(14-34)15-38-4/h6-7,10-13,18H,8-9,14-16H2,1-5H3,(H2,29,30,31,33,35)/t18-/m0/s1.
What are the key properties of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide?
N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide has a molecular weight of 582.68 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 166918676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).