4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine

C24H24ClFN6 — CID 90910970

IUPAC4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine
SMILESCN(c1cc(NC2CCNCC2)c(-c2cccc(Cl)c2)cc1F)c1ccnc2ccnn12
InChIInChI=1S/C24H24ClFN6/c1-31(24-8-11-28-23-7-12-29-32(23)24)22-15-21(30-18-5-9-27-10-6-18)19(14-20(22)26)16-3-2-4-17(25)13-16/h2-4,7-8,11-15,18,27,30H,5-6,9-10H2,1H3
InChIKeyYWPKJANBLUOWRQ-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.12
Rot. Bonds5

About 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine

4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine (PubChem CID 90910970) has the molecular formula C24H24ClFN6 and a molecular weight of 450.95 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine
PubChem CID90910970
Molecular FormulaC24H24ClFN6
Molecular Weight450.95 g/mol
Exact Mass450.17
IUPAC Name4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine
SMILESCN(c1cc(NC2CCNCC2)c(-c2cccc(Cl)c2)cc1F)c1ccnc2ccnn12
InChIInChI=1S/C24H24ClFN6/c1-31(24-8-11-28-23-7-12-29-32(23)24)22-15-21(30-18-5-9-27-10-6-18)19(14-20(22)26)16-3-2-4-17(25)13-16/h2-4,7-8,11-15,18,27,30H,5-6,9-10H2,1H3
InChIKeyYWPKJANBLUOWRQ-UHFFFAOYSA-N
XLogP5.12
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine?
The IUPAC name of 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine (CID 90910970) is 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine.
What is the SMILES notation for 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine?
The canonical SMILES for 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine is CN(c1cc(NC2CCNCC2)c(-c2cccc(Cl)c2)cc1F)c1ccnc2ccnn12.
What is the InChIKey of 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine?
The InChIKey is YWPKJANBLUOWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6/c1-31(24-8-11-28-23-7-12-29-32(23)24)22-15-21(30-18-5-9-27-10-6-18)19(14-20(22)26)16-3-2-4-17(25)13-16/h2-4,7-8,11-15,18,27,30H,5-6,9-10H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine?
4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine has a molecular weight of 450.95 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-fluoro-1-N-methyl-3-N-piperidin-4-yl-1-N-pyrazolo[1,5-a]pyrimidin-7-ylbenzene-1,3-diamine is sourced from PubChem (CID 90910970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).