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

C20H20FN5O3 — CID 118982597

IUPACN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine
SMILESCOc1ncc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)cc1F
InChIInChI=1S/C20H20FN5O3/c1-12(14-3-4-22-20-18(14)28-5-6-29-20)9-23-17-8-16(25-11-26-17)13-7-15(21)19(27-2)24-10-13/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,23,25,26)/t12-/m1/s1
InChIKeyQAKXJNIVYYDMQX-GFCCVEGCSA-N
MW397.41 g/mol
LogP3.07
Rot. Bonds6

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

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine (PubChem CID 118982597) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine
PubChem CID118982597
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC NameN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine
SMILESCOc1ncc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)cc1F
InChIInChI=1S/C20H20FN5O3/c1-12(14-3-4-22-20-18(14)28-5-6-29-20)9-23-17-8-16(25-11-26-17)13-7-15(21)19(27-2)24-10-13/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,23,25,26)/t12-/m1/s1
InChIKeyQAKXJNIVYYDMQX-GFCCVEGCSA-N
XLogP3.07
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-(5-fluoro-6-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-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine (CID 118982597) is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-fluoro-6-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-fluoro-6-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-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine is COc1ncc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)cc1F.
What is the InChIKey of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine?
The InChIKey is QAKXJNIVYYDMQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-12(14-3-4-22-20-18(14)28-5-6-29-20)9-23-17-8-16(25-11-26-17)13-7-15(21)19(27-2)24-10-13/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,23,25,26)/t12-/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-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine?
N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 397.41 g/mol, XLogP of 3.07, 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-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 118982597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).