4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline

C23H28FN7 — CID 123930426

IUPAC4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline
SMILESCC1C2C=C(c3cnc(N4CCNCC4)nc3-c3ccc(N)c(F)c3)C=CC2NN1C
InChIInChI=1S/C23H28FN7/c1-14-17-11-15(4-6-21(17)29-30(14)2)18-13-27-23(31-9-7-26-8-10-31)28-22(18)16-3-5-20(25)19(24)12-16/h3-6,11-14,17,21,26,29H,7-10,25H2,1-2H3
InChIKeyVMZHVNKMFQFCTM-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.05
Rot. Bonds3

About 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline

4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline (PubChem CID 123930426) has the molecular formula C23H28FN7 and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline
PubChem CID123930426
Molecular FormulaC23H28FN7
Molecular Weight421.52 g/mol
Exact Mass421.24
IUPAC Name4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline
SMILESCC1C2C=C(c3cnc(N4CCNCC4)nc3-c3ccc(N)c(F)c3)C=CC2NN1C
InChIInChI=1S/C23H28FN7/c1-14-17-11-15(4-6-21(17)29-30(14)2)18-13-27-23(31-9-7-26-8-10-31)28-22(18)16-3-5-20(25)19(24)12-16/h3-6,11-14,17,21,26,29H,7-10,25H2,1-2H3
InChIKeyVMZHVNKMFQFCTM-UHFFFAOYSA-N
XLogP2.05
TPSA82.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine
CID 123910325
4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 122622013
4-(4-chlorophenyl)-5-methyl-2-piperazin-1-ylpyrimidine
CID 103278304
5-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrimidine
CID 23000436
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
CID 122621730
1-[5-(1,2-dimethyl-7aH-indazol-6-yl)-4-[4-(methylamino)phenyl]pyrimidin-2-yl]piperidin-4-amine
CID 167185493
1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane
CID 103279650
2-[2-[4-(4-amino-3-fluorophenyl)-2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]prop-1-enyl]-1,1-dimethyl-3-methylideneguanidine
CID 123212792
4-(3-chlorophenyl)-5-methyl-2-piperazin-1-ylpyrimidine
CID 103278343
5-(4-fluorophenyl)-2-piperazin-1-ylpyrimidine;hydrochloride
CID 135146269
2-fluoro-4-[(3R)-3-methylpiperazin-1-yl]aniline
CID 174945496
6-(4-fluorophenyl)-2-piperazin-1-ylthieno[2,3-d]pyrimidine
CID 66801974

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline?
The IUPAC name of 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline (CID 123930426) is 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline.
What is the SMILES notation for 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline?
The canonical SMILES for 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline is CC1C2C=C(c3cnc(N4CCNCC4)nc3-c3ccc(N)c(F)c3)C=CC2NN1C.
What is the InChIKey of 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline?
The InChIKey is VMZHVNKMFQFCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7/c1-14-17-11-15(4-6-21(17)29-30(14)2)18-13-27-23(31-9-7-26-8-10-31)28-22(18)16-3-5-20(25)19(24)12-16/h3-6,11-14,17,21,26,29H,7-10,25H2,1-2H3.
What are the key properties of 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline?
4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline has a molecular weight of 421.52 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dimethyl-1,3,3a,7a-tetrahydroindazol-5-yl)-2-piperazin-1-ylpyrimidin-4-yl]-2-fluoroaniline is sourced from PubChem (CID 123930426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).