3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine

C25H20ClFN6 — CID 126532685

IUPAC3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnn(C)c3)cc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C25H20ClFN6/c1-15(20-7-16(3-5-23(20)27)18-9-28-14-29-10-18)32-25-21-8-17(19-11-31-33(2)13-19)4-6-24(21)30-12-22(25)26/h3-15H,1-2H3,(H,30,32)
InChIKeyBPZSVOLXTMVDPR-UHFFFAOYSA-N
MW458.93 g/mol
LogP6.06
Rot. Bonds5

About 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine

3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine (PubChem CID 126532685) has the molecular formula C25H20ClFN6 and a molecular weight of 458.93 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine
PubChem CID126532685
Molecular FormulaC25H20ClFN6
Molecular Weight458.93 g/mol
Exact Mass458.14
IUPAC Name3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnn(C)c3)cc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C25H20ClFN6/c1-15(20-7-16(3-5-23(20)27)18-9-28-14-29-10-18)32-25-21-8-17(19-11-31-33(2)13-19)4-6-24(21)30-12-22(25)26/h3-15H,1-2H3,(H,30,32)
InChIKeyBPZSVOLXTMVDPR-UHFFFAOYSA-N
XLogP6.06
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.93
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine with MolForge

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Related Compounds

Benzo[c]-2,6-naphthyridin-5-amine, N-(2-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)-
CID 44222958
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
N-(4-chlorophenyl)-4-(pyrimidin-4-ylmethyl)phthalazin-1-amine
CID 6326418
Pyrazolo[1,5-b]pyridazine deriv. 81
CID 6539423
4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539424
Pyrazolo[1,5-b]pyridazine deriv. 84
CID 6539426
Pyrazolo[1,5-b]pyridazine deriv. 94
CID 6539436
Aminoquinazoline, 19
CID 24863072
Aminoquinazoline, 18
CID 24863671
2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
CID 126531356
Culmerciclib
CID 122544510
5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine
CID 138403232

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine?
The IUPAC name of 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine (CID 126532685) is 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine?
The canonical SMILES for 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine is CC(Nc1c(Cl)cnc2ccc(-c3cnn(C)c3)cc12)c1cc(-c2cncnc2)ccc1F.
What is the InChIKey of 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine?
The InChIKey is BPZSVOLXTMVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6/c1-15(20-7-16(3-5-23(20)27)18-9-28-14-29-10-18)32-25-21-8-17(19-11-31-33(2)13-19)4-6-24(21)30-12-22(25)26/h3-15H,1-2H3,(H,30,32).
What are the key properties of 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine?
3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine has a molecular weight of 458.93 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine is sourced from PubChem (CID 126532685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).