N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

C29H33ClFN7 — CID 91116903

IUPACN-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN1CCC(N2CCN(c3cc(N(C)c4ccnc5ccnn45)c(F)cc3-c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C29H33ClFN7/c1-34-12-8-23(9-13-34)36-14-16-37(17-15-36)26-20-27(25(31)19-24(26)21-4-3-5-22(30)18-21)35(2)29-7-10-32-28-6-11-33-38(28)29/h3-7,10-11,18-20,23H,8-9,12-17H2,1-2H3
InChIKeyOGMORSWFQLYJTD-UHFFFAOYSA-N
MW534.08 g/mol
LogP5.17
Rot. Bonds5

About N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 91116903) has the molecular formula C29H33ClFN7 and a molecular weight of 534.08 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID91116903
Molecular FormulaC29H33ClFN7
Molecular Weight534.08 g/mol
Exact Mass533.25
IUPAC NameN-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN1CCC(N2CCN(c3cc(N(C)c4ccnc5ccnn45)c(F)cc3-c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C29H33ClFN7/c1-34-12-8-23(9-13-34)36-14-16-37(17-15-36)26-20-27(25(31)19-24(26)21-4-3-5-22(30)18-21)35(2)29-7-10-32-28-6-11-33-38(28)29/h3-7,10-11,18-20,23H,8-9,12-17H2,1-2H3
InChIKeyOGMORSWFQLYJTD-UHFFFAOYSA-N
XLogP5.17
TPSA43.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

1-[(4-Chlorophenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine
CID 1542103
4-[6-(4-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329455
4-[3-(3-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329463
4-[3-(3-Chloro-4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329464
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
4-[4-(Diphenylmethyl)piperazinyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 1049534
4-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine
CID 3011469
4-[4-[o-Tolyl(phenyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011475
1-Phenyl-4-[4-[phenyl(3-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011480
1-Phenyl-4-[4-[phenyl(4-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011481
1-Phenyl-4-[4-[phenyl(2-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011482
4-[5-chloro-2-(4-fluorophenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 9935331

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 91116903) is N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is CN1CCC(N2CCN(c3cc(N(C)c4ccnc5ccnn45)c(F)cc3-c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OGMORSWFQLYJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7/c1-34-12-8-23(9-13-34)36-14-16-37(17-15-36)26-20-27(25(31)19-24(26)21-4-3-5-22(30)18-21)35(2)29-7-10-32-28-6-11-33-38(28)29/h3-7,10-11,18-20,23H,8-9,12-17H2,1-2H3.
What are the key properties of N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 534.08 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-2-fluoro-5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 91116903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).