4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine

C22H26FN7O — CID 73228118

IUPAC4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2cccc(-c3cnco3)c2)ncc1F)C1CCCC2NNCC21
InChIInChI=1S/C22H26FN7O/c1-2-30(19-8-4-7-18-16(19)10-26-29-18)21-17(23)11-25-22(28-21)27-15-6-3-5-14(9-15)20-12-24-13-31-20/h3,5-6,9,11-13,16,18-19,26,29H,2,4,7-8,10H2,1H3,(H,25,27,28)
InChIKeyNKYQRYKHFKBFOB-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.49
Rot. Bonds6

About 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine

4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 73228118) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID73228118
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2cccc(-c3cnco3)c2)ncc1F)C1CCCC2NNCC21
InChIInChI=1S/C22H26FN7O/c1-2-30(19-8-4-7-18-16(19)10-26-29-18)21-17(23)11-25-22(28-21)27-15-6-3-5-14(9-15)20-12-24-13-31-20/h3,5-6,9,11-13,16,18-19,26,29H,2,4,7-8,10H2,1H3,(H,25,27,28)
InChIKeyNKYQRYKHFKBFOB-UHFFFAOYSA-N
XLogP3.49
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine 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 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine (CID 73228118) is 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine is CCN(c1nc(Nc2cccc(-c3cnco3)c2)ncc1F)C1CCCC2NNCC21.
What is the InChIKey of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is NKYQRYKHFKBFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-2-30(19-8-4-7-18-16(19)10-26-29-18)21-17(23)11-25-22(28-21)27-15-6-3-5-14(9-15)20-12-24-13-31-20/h3,5-6,9,11-13,16,18-19,26,29H,2,4,7-8,10H2,1H3,(H,25,27,28).
What are the key properties of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 423.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 73228118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).