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

C27H32N6O6S — CID 166918564

About N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[3-[(3R)-3-methoxypyrrolidin-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-[[3-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide (PubChem CID 166918564) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[3-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[3-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
• PubChem CID: 166918564
• Molecular Formula: C27H32N6O6S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.21
• IUPAC Name: N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[3-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
• SMILES: CO[C@@H]1CCN(c2ccc(S(C)(=O)=O)nc2Nc2cc(NC(C)=O)ncc2-c2ccc3c(n2)OCC(C)(C)O3)C1
• InChI: InChI=1S/C27H32N6O6S/c1-16(34)29-23-12-20(18(13-28-23)19-6-8-22-26(31-19)38-15-27(2,3)39-22)30-25-21(33-11-10-17(14-33)37-4)7-9-24(32-25)40(5,35)36/h6-9,12-13,17H,10-11,14-15H2,1-5H3,(H2,28,29,30,32,34)/t17-/m1/s1
• InChIKey: JZUPYSLUFSJIGO-QGZVFWFLSA-N
• XLogP: 3.42
• TPSA: 144.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[3-[(3R)-3-methoxypyrrolidin-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-[[3-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide (CID 166918564) is N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[3-[(3R)-3-methoxypyrrolidin-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-[[3-[(3R)-3-methoxypyrrolidin-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-[[3-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide is CO[C@@H]1CCN(c2ccc(S(C)(=O)=O)nc2Nc2cc(NC(C)=O)ncc2-c2ccc3c(n2)OCC(C)(C)O3)C1.

What is the InChIKey of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[3-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide?

The InChIKey is JZUPYSLUFSJIGO-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32N6O6S/c1-16(34)29-23-12-20(18(13-28-23)19-6-8-22-26(31-19)38-15-27(2,3)39-22)30-25-21(33-11-10-17(14-33)37-4)7-9-24(32-25)40(5,35)36/h6-9,12-13,17H,10-11,14-15H2,1-5H3,(H2,28,29,30,32,34)/t17-/m1/s1.

What are the key properties of N-[5-(2,2-dimethyl-3H-[1,4]dioxino[2,3-b]pyridin-6-yl)-4-[[3-[(3R)-3-methoxypyrrolidin-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-[[3-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide has a molecular weight of 568.66 g/mol, XLogP of 3.42, 7 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-[[3-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 166918564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).