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

C20H20FN5O2 — CID 118982599

IUPACN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine
SMILESCc1cc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)cnc1F
InChIInChI=1S/C20H20FN5O2/c1-12-7-14(10-24-19(12)21)16-8-17(26-11-25-16)23-9-13(2)15-3-4-22-20-18(15)27-5-6-28-20/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,23,25,26)/t13-/m1/s1
InChIKeyWIQAMVZKBGCSEO-CYBMUJFWSA-N
MW381.41 g/mol
LogP3.37
Rot. Bonds5

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

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine (PubChem CID 118982599) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine
PubChem CID118982599
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC NameN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine
SMILESCc1cc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)cnc1F
InChIInChI=1S/C20H20FN5O2/c1-12-7-14(10-24-19(12)21)16-8-17(26-11-25-16)23-9-13(2)15-3-4-22-20-18(15)27-5-6-28-20/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,23,25,26)/t13-/m1/s1
InChIKeyWIQAMVZKBGCSEO-CYBMUJFWSA-N
XLogP3.37
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(6-fluoro-5-methyl-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-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine (CID 118982599) is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(6-fluoro-5-methyl-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-(6-fluoro-5-methyl-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-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine is Cc1cc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)cnc1F.
What is the InChIKey of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine?
The InChIKey is WIQAMVZKBGCSEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-12-7-14(10-24-19(12)21)16-8-17(26-11-25-16)23-9-13(2)15-3-4-22-20-18(15)27-5-6-28-20/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,23,25,26)/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-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine?
N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 381.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 118982599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).