N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

C28H32ClFN6 — CID 90714918

IUPACN-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCN(CC)C1CCN(c2cc(N(C)c3ccnc4ccnn34)c(F)cc2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H32ClFN6/c1-4-34(5-2)22-11-15-35(16-12-22)25-19-26(24(30)18-23(25)20-7-6-8-21(29)17-20)33(3)28-10-13-31-27-9-14-32-36(27)28/h6-10,13-14,17-19,22H,4-5,11-12,15-16H2,1-3H3
InChIKeyATGYAINQJDADHK-UHFFFAOYSA-N
MW507.06 g/mol
LogP6.27
Rot. Bonds7

About N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 90714918) has the molecular formula C28H32ClFN6 and a molecular weight of 507.06 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID90714918
Molecular FormulaC28H32ClFN6
Molecular Weight507.06 g/mol
Exact Mass506.24
IUPAC NameN-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCN(CC)C1CCN(c2cc(N(C)c3ccnc4ccnn34)c(F)cc2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H32ClFN6/c1-4-34(5-2)22-11-15-35(16-12-22)25-19-26(24(30)18-23(25)20-7-6-8-21(29)17-20)33(3)28-10-13-31-27-9-14-32-36(27)28/h6-10,13-14,17-19,22H,4-5,11-12,15-16H2,1-3H3
InChIKeyATGYAINQJDADHK-UHFFFAOYSA-N
XLogP6.27
TPSA39.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
Pyrazolo[1,5-a]pyrimidine, 3-(4-fluorophenyl)-6-(4-pyridinyl)-
CID 5329462
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
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo(1,5-a)pyrimidin-5-amine
CID 6419789
6-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1474423
4-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine
CID 3011469
N-(3-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4138917
VU0080241
CID 3260619
[3-(3-Chloro-5-trifluoromethyl-pyridin-2-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylmethyl-propyl-amine
CID 44392711
6-(3-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1485558

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 90714918) is N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is CCN(CC)C1CCN(c2cc(N(C)c3ccnc4ccnn34)c(F)cc2-c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ATGYAINQJDADHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6/c1-4-34(5-2)22-11-15-35(16-12-22)25-19-26(24(30)18-23(25)20-7-6-8-21(29)17-20)33(3)28-10-13-31-27-9-14-32-36(27)28/h6-10,13-14,17-19,22H,4-5,11-12,15-16H2,1-3H3.
What are the key properties of N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 507.06 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-5-[4-(diethylamino)piperidin-1-yl]-2-fluorophenyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 90714918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).