N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

C29H33ClFN7 — CID 90731233

IUPACN-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN1CCN(C2CCN(c3cc(-c4cccc(Cl)c4)cc(F)c3N(C)c3ccnc4ccnn34)CC2)CC1
InChIInChI=1S/C29H33ClFN7/c1-34-14-16-36(17-15-34)24-8-12-37(13-9-24)26-20-22(21-4-3-5-23(30)18-21)19-25(31)29(26)35(2)28-7-10-32-27-6-11-33-38(27)28/h3-7,10-11,18-20,24H,8-9,12-17H2,1-2H3
InChIKeyPLRGRZSMFNVWJY-UHFFFAOYSA-N
MW534.08 g/mol
LogP5.17
Rot. Bonds5

About N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 90731233) has the molecular formula C29H33ClFN7 and a molecular weight of 534.08 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID90731233
Molecular FormulaC29H33ClFN7
Molecular Weight534.08 g/mol
Exact Mass533.25
IUPAC NameN-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN1CCN(C2CCN(c3cc(-c4cccc(Cl)c4)cc(F)c3N(C)c3ccnc4ccnn34)CC2)CC1
InChIInChI=1S/C29H33ClFN7/c1-34-14-16-36(17-15-34)24-8-12-37(13-9-24)26-20-22(21-4-3-5-23(30)18-21)19-25(31)29(26)35(2)28-7-10-32-27-6-11-33-38(27)28/h3-7,10-11,18-20,24H,8-9,12-17H2,1-2H3
InChIKeyPLRGRZSMFNVWJY-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-6-[4-(4-methylpiperazin-1-yl)piperidin-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-[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
1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166959
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo(1,5-a)pyrimidin-5-amine
CID 6419789
4-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine
CID 3011469
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
1-(4-(7-Amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)-3-(2-chlorophenyl)urea
CID 24857629
3-[4-[(5-chloro-3-fluoro-2-pyridyl)amino]phenyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 66549300

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 90731233) is N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is CN1CCN(C2CCN(c3cc(-c4cccc(Cl)c4)cc(F)c3N(C)c3ccnc4ccnn34)CC2)CC1.
What is the InChIKey of N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PLRGRZSMFNVWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7/c1-34-14-16-36(17-15-34)24-8-12-37(13-9-24)26-20-22(21-4-3-5-23(30)18-21)19-25(31)29(26)35(2)28-7-10-32-27-6-11-33-38(27)28/h3-7,10-11,18-20,24H,8-9,12-17H2,1-2H3.
What are the key properties of N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
N-[4-(3-chlorophenyl)-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-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-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 90731233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).