1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C26H30N6O2 — CID 123855816

IUPAC1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCOc1cc(C)ccc1C(=O)N1CCCCC1c1cc2nc(N3CCC(C#N)C3)c(C)cn2n1
InChIInChI=1S/C26H30N6O2/c1-17-7-8-20(23(12-17)34-3)26(33)31-10-5-4-6-22(31)21-13-24-28-25(18(2)15-32(24)29-21)30-11-9-19(14-27)16-30/h7-8,12-13,15,19,22H,4-6,9-11,16H2,1-3H3
InChIKeyFQUCZXKTNJXIMA-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.07
Rot. Bonds4

About 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 123855816) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
PubChem CID123855816
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCOc1cc(C)ccc1C(=O)N1CCCCC1c1cc2nc(N3CCC(C#N)C3)c(C)cn2n1
InChIInChI=1S/C26H30N6O2/c1-17-7-8-20(23(12-17)34-3)26(33)31-10-5-4-6-22(31)21-13-24-28-25(18(2)15-32(24)29-21)30-11-9-19(14-27)16-30/h7-8,12-13,15,19,22H,4-6,9-11,16H2,1-3H3
InChIKeyFQUCZXKTNJXIMA-UHFFFAOYSA-N
XLogP4.07
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 71621404
(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996401
1-[2-[1-(5-chloro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123652605
1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123173645
1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996284
(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
CID 71622005
N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 130205183
[2-[5-(3-hydroxy-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 123357735
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 58029877
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 58030137
[2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 122494587
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 76668315

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 123855816) is 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is COc1cc(C)ccc1C(=O)N1CCCCC1c1cc2nc(N3CCC(C#N)C3)c(C)cn2n1.
What is the InChIKey of 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is FQUCZXKTNJXIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17-7-8-20(23(12-17)34-3)26(33)31-10-5-4-6-22(31)21-13-24-28-25(18(2)15-32(24)29-21)30-11-9-19(14-27)16-30/h7-8,12-13,15,19,22H,4-6,9-11,16H2,1-3H3.
What are the key properties of 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 458.57 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 123855816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).