4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine

C20H24N6O2 — CID 66791160

IUPAC4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cc(C=CCCOC3CCCCO3)c3[nH]ncc3c2)n1
InChIInChI=1S/C20H24N6O2/c21-20-22-8-7-17(25-20)24-16-11-14(19-15(12-16)13-23-26-19)5-1-3-9-27-18-6-2-4-10-28-18/h1,5,7-8,11-13,18H,2-4,6,9-10H2,(H,23,26)(H3,21,22,24,25)
InChIKeyJNNYHFOXSSQKPG-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.63
Rot. Bonds7

About 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine

4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 66791160) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
PubChem CID66791160
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cc(C=CCCOC3CCCCO3)c3[nH]ncc3c2)n1
InChIInChI=1S/C20H24N6O2/c21-20-22-8-7-17(25-20)24-16-11-14(19-15(12-16)13-23-26-19)5-1-3-9-27-18-6-2-4-10-28-18/h1,5,7-8,11-13,18H,2-4,6,9-10H2,(H,23,26)(H3,21,22,24,25)
InChIKeyJNNYHFOXSSQKPG-UHFFFAOYSA-N
XLogP3.63
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]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-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine (CID 66791160) is 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine is Nc1nccc(Nc2cc(C=CCCOC3CCCCO3)c3[nH]ncc3c2)n1.
What is the InChIKey of 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is JNNYHFOXSSQKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c21-20-22-8-7-17(25-20)24-16-11-14(19-15(12-16)13-23-26-19)5-1-3-9-27-18-6-2-4-10-28-18/h1,5,7-8,11-13,18H,2-4,6,9-10H2,(H,23,26)(H3,21,22,24,25).
What are the key properties of 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 380.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66791160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).