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

C20H19F2N5O3 — CID 118982617

IUPAC6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine
SMILESC[C@H](CNc1cc(-c2cncc(OC(F)F)c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C20H19F2N5O3/c1-12(15-2-3-24-19-18(15)28-4-5-29-19)8-25-17-7-16(26-11-27-17)13-6-14(10-23-9-13)30-20(21)22/h2-3,6-7,9-12,20H,4-5,8H2,1H3,(H,25,26,27)/t12-/m1/s1
InChIKeyVUXDBPWUEGVHHX-GFCCVEGCSA-N
MW415.40 g/mol
LogP3.52
Rot. Bonds7

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

6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine (PubChem CID 118982617) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is 6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine
PubChem CID118982617
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine
SMILESC[C@H](CNc1cc(-c2cncc(OC(F)F)c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C20H19F2N5O3/c1-12(15-2-3-24-19-18(15)28-4-5-29-19)8-25-17-7-16(26-11-27-17)13-6-14(10-23-9-13)30-20(21)22/h2-3,6-7,9-12,20H,4-5,8H2,1H3,(H,25,26,27)/t12-/m1/s1
InChIKeyVUXDBPWUEGVHHX-GFCCVEGCSA-N
XLogP3.52
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine?
The IUPAC name of 6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine (CID 118982617) is 6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine?
The canonical SMILES for 6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine is C[C@H](CNc1cc(-c2cncc(OC(F)F)c2)ncn1)c1ccnc2c1OCCO2.
What is the InChIKey of 6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine?
The InChIKey is VUXDBPWUEGVHHX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c1-12(15-2-3-24-19-18(15)28-4-5-29-19)8-25-17-7-16(26-11-27-17)13-6-14(10-23-9-13)30-20(21)22/h2-3,6-7,9-12,20H,4-5,8H2,1H3,(H,25,26,27)/t12-/m1/s1.
What are the key properties of 6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine?
6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine has a molecular weight of 415.40 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethoxy)-3-pyridinyl]-N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]pyrimidin-4-amine is sourced from PubChem (CID 118982617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).