4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-(3-pyridin-3-ylphenyl)pyrimidine-2,4-diamine

C24H28FN7 — CID 73227962

IUPAC4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-(3-pyridin-3-ylphenyl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2cccc(-c3cccnc3)c2)ncc1F)C1CCCC2NNCC21
InChIInChI=1S/C24H28FN7/c1-2-32(22-10-4-9-21-19(22)14-28-31-21)23-20(25)15-27-24(30-23)29-18-8-3-6-16(12-18)17-7-5-11-26-13-17/h3,5-8,11-13,15,19,21-22,28,31H,2,4,9-10,14H2,1H3,(H,27,29,30)
InChIKeyIEIMRVPHXSOMLB-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.89
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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 73227962) has the molecular formula C24H28FN7 and a molecular weight of 433.54 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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)pyrimidine-2,4-diamine
PubChem CID73227962
Molecular FormulaC24H28FN7
Molecular Weight433.54 g/mol
Exact Mass433.24
IUPAC Name4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-(3-pyridin-3-ylphenyl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2cccc(-c3cccnc3)c2)ncc1F)C1CCCC2NNCC21
InChIInChI=1S/C24H28FN7/c1-2-32(22-10-4-9-21-19(22)14-28-31-21)23-20(25)15-27-24(30-23)29-18-8-3-6-16(12-18)17-7-5-11-26-13-17/h3,5-8,11-13,15,19,21-22,28,31H,2,4,9-10,14H2,1H3,(H,27,29,30)
InChIKeyIEIMRVPHXSOMLB-UHFFFAOYSA-N
XLogP3.89
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-(3-pyridin-3-ylphenyl)pyrimidine-2,4-diamine with MolForge

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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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)pyrimidine-2,4-diamine (CID 73227962) is 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-4-N-ethyl-5-fluoro-2-N-(3-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)pyrimidine-2,4-diamine is CCN(c1nc(Nc2cccc(-c3cccnc3)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-pyridin-3-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is IEIMRVPHXSOMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7/c1-2-32(22-10-4-9-21-19(22)14-28-31-21)23-20(25)15-27-24(30-23)29-18-8-3-6-16(12-18)17-7-5-11-26-13-17/h3,5-8,11-13,15,19,21-22,28,31H,2,4,9-10,14H2,1H3,(H,27,29,30).
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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 433.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyridin-3-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 73227962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).