N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide

C27H30N6O2 — CID 50819290

IUPACN-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CC2)cc1
InChIInChI=1S/C27H30N6O2/c1-18-4-8-22(9-5-18)33-16-24-25(31-33)28-17-29-26(24)32-14-12-21(13-15-32)27(34)30-19(2)20-6-10-23(35-3)11-7-20/h4-11,16-17,19,21H,12-15H2,1-3H3,(H,30,34)
InChIKeyZKGBLRVQUAYGOQ-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.23
Rot. Bonds6

About N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide

N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 50819290) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID50819290
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CC2)cc1
InChIInChI=1S/C27H30N6O2/c1-18-4-8-22(9-5-18)33-16-24-25(31-33)28-17-29-26(24)32-14-12-21(13-15-32)27(34)30-19(2)20-6-10-23(35-3)11-7-20/h4-11,16-17,19,21H,12-15H2,1-3H3,(H,30,34)
InChIKeyZKGBLRVQUAYGOQ-UHFFFAOYSA-N
XLogP4.23
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 165406876
(3R)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895280
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895281
1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 50819631
N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
CID 95100802
(3R)-N-[(4-ethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895291
(3R)-N-[(4-methylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406830
1-[3-(3-methylphenoxy)pyrazin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 92884014
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 97105682
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 99758851
1-(1,3-benzothiazol-2-yl)-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3222659
(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895263

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 50819290) is N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide is COc1ccc(C(C)NC(=O)C2CCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CC2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is ZKGBLRVQUAYGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-18-4-8-22(9-5-18)33-16-24-25(31-33)28-17-29-26(24)32-14-12-21(13-15-32)27(34)30-19(2)20-6-10-23(35-3)11-7-20/h4-11,16-17,19,21H,12-15H2,1-3H3,(H,30,34).
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50819290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).