5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C22H31N7O — CID 86958228

IUPAC5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(C2CCCN(C)C2)CC1
InChIInChI=1S/C22H31N7O/c1-16-20(17(2)29-22(25-16)18(13-23)14-24-29)6-7-21(30)28-11-9-27(10-12-28)19-5-4-8-26(3)15-19/h14,19H,4-12,15H2,1-3H3
InChIKeyNFAGQEUILVEPFV-UHFFFAOYSA-N
MW409.54 g/mol
LogP1.39
Rot. Bonds4

About 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 86958228) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID86958228
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(C2CCCN(C)C2)CC1
InChIInChI=1S/C22H31N7O/c1-16-20(17(2)29-22(25-16)18(13-23)14-24-29)6-7-21(30)28-11-9-27(10-12-28)19-5-4-8-26(3)15-19/h14,19H,4-12,15H2,1-3H3
InChIKeyNFAGQEUILVEPFV-UHFFFAOYSA-N
XLogP1.39
TPSA80.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 86958228) is 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(C2CCCN(C)C2)CC1.
What is the InChIKey of 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is NFAGQEUILVEPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-16-20(17(2)29-22(25-16)18(13-23)14-24-29)6-7-21(30)28-11-9-27(10-12-28)19-5-4-8-26(3)15-19/h14,19H,4-12,15H2,1-3H3.
What are the key properties of 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 409.54 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 86958228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).