N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine

C20H21N5O3 — CID 118982598

About N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine (PubChem CID 118982598) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine
• PubChem CID: 118982598
• Molecular Formula: C20H21N5O3
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.16
• IUPAC Name: N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine
• SMILES: COc1cncc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)c1
• InChI: InChI=1S/C20H21N5O3/c1-13(16-3-4-22-20-19(16)27-5-6-28-20)9-23-18-8-17(24-12-25-18)14-7-15(26-2)11-21-10-14/h3-4,7-8,10-13H,5-6,9H2,1-2H3,(H,23,24,25)/t13-/m1/s1
• InChIKey: CTIGINFQALXIAX-CYBMUJFWSA-N
• XLogP: 2.93
• TPSA: 91.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine?

The IUPAC name of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine (CID 118982598) is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine.

What is the SMILES notation for N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine?

The canonical SMILES for N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine is COc1cncc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)c1.

What is the InChIKey of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine?

The InChIKey is CTIGINFQALXIAX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13(16-3-4-22-20-19(16)27-5-6-28-20)9-23-18-8-17(24-12-25-18)14-7-15(26-2)11-21-10-14/h3-4,7-8,10-13H,5-6,9H2,1-2H3,(H,23,24,25)/t13-/m1/s1.

What are the key properties of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine?

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 379.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 118982598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).