1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

C21H25ClN6O2 — CID 42673909

IUPAC1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOCc1nc(N2CCN(C(=O)C(C)C)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C21H25ClN6O2/c1-14(2)21(29)27-10-8-26(9-11-27)19-15-12-23-28(17-7-5-4-6-16(17)22)20(15)25-18(24-19)13-30-3/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyBSSKARSSQDPDCQ-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.92
Rot. Bonds5

About 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 42673909) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID42673909
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOCc1nc(N2CCN(C(=O)C(C)C)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C21H25ClN6O2/c1-14(2)21(29)27-10-8-26(9-11-27)19-15-12-23-28(17-7-5-4-6-16(17)22)20(15)25-18(24-19)13-30-3/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyBSSKARSSQDPDCQ-UHFFFAOYSA-N
XLogP2.92
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 42673922
[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42673911
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42674125
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42672695
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 42674124
1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 46074484
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93126529
[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 42672698
1-[4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 93140905
[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 42672705
[4-[1-(2-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671993
[4-[6-(methoxymethyl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 42671569

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 42673909) is 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is COCc1nc(N2CCN(C(=O)C(C)C)CC2)c2cnn(-c3ccccc3Cl)c2n1.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is BSSKARSSQDPDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-14(2)21(29)27-10-8-26(9-11-27)19-15-12-23-28(17-7-5-4-6-16(17)22)20(15)25-18(24-19)13-30-3/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 428.92 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 42673909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).