6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine

C24H23FN6O2 — CID 166539050

IUPAC6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESC#Cc1c(OCC2COC2)ccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5)nc23)c1F
InChIInChI=1S/C24H23FN6O2/c1-2-17-20(33-12-14-10-32-11-14)5-3-18(22(17)25)29-24-23-19(27-13-28-24)4-6-21(30-23)31-9-15-7-16(31)8-26-15/h1,3-6,13-16,26H,7-12H2,(H,27,28,29)/t15-,16-/m0/s1
InChIKeyMBRGGMRNMKERNJ-HOTGVXAUSA-N
MW446.49 g/mol
LogP2.46
Rot. Bonds6

About 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine

6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 166539050) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID166539050
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESC#Cc1c(OCC2COC2)ccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5)nc23)c1F
InChIInChI=1S/C24H23FN6O2/c1-2-17-20(33-12-14-10-32-11-14)5-3-18(22(17)25)29-24-23-19(27-13-28-24)4-6-21(30-23)31-9-15-7-16(31)8-26-15/h1,3-6,13-16,26H,7-12H2,(H,27,28,29)/t15-,16-/m0/s1
InChIKeyMBRGGMRNMKERNJ-HOTGVXAUSA-N
XLogP2.46
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 166539050) is 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine is C#Cc1c(OCC2COC2)ccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5)nc23)c1F.
What is the InChIKey of 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is MBRGGMRNMKERNJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-2-17-20(33-12-14-10-32-11-14)5-3-18(22(17)25)29-24-23-19(27-13-28-24)4-6-21(30-23)31-9-15-7-16(31)8-26-15/h1,3-6,13-16,26H,7-12H2,(H,27,28,29)/t15-,16-/m0/s1.
What are the key properties of 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 446.49 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[3-ethynyl-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 166539050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).