N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

C28H31ClFN7O — CID 42808742

IUPACN-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCCC(C)c1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H31ClFN7O/c1-4-5-18(2)25-32-26(24-19(3)34-37(27(24)33-25)23-12-8-21(30)9-13-23)35-14-16-36(17-15-35)28(38)31-22-10-6-20(29)7-11-22/h6-13,18H,4-5,14-17H2,1-3H3,(H,31,38)
InChIKeyROSDYUUPNFGUIR-UHFFFAOYSA-N
MW536.06 g/mol
LogP6.17
Rot. Bonds6

About N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 42808742) has the molecular formula C28H31ClFN7O and a molecular weight of 536.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID42808742
Molecular FormulaC28H31ClFN7O
Molecular Weight536.06 g/mol
Exact Mass535.23
IUPAC NameN-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCCC(C)c1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H31ClFN7O/c1-4-5-18(2)25-32-26(24-19(3)34-37(27(24)33-25)23-12-8-21(30)9-13-23)35-14-16-36(17-15-35)28(38)31-22-10-6-20(29)7-11-22/h6-13,18H,4-5,14-17H2,1-3H3,(H,31,38)
InChIKeyROSDYUUPNFGUIR-UHFFFAOYSA-N
XLogP6.17
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.06
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93298939
(2-fluorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93299080
cyclopropyl-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93298981
(3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42808696
3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 93299069
(2-fluorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93299174
1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2R)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 93298840
(E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 93298971
1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2R)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 98391462
(4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42808694
[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 98432776
N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)butyl]piperazine-1-carboxamide
CID 70476697

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 42808742) is N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide is CCCC(C)c1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is ROSDYUUPNFGUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O/c1-4-5-18(2)25-32-26(24-19(3)34-37(27(24)33-25)23-12-8-21(30)9-13-23)35-14-16-36(17-15-35)28(38)31-22-10-6-20(29)7-11-22/h6-13,18H,4-5,14-17H2,1-3H3,(H,31,38).
What are the key properties of N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 536.06 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42808742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).