3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide

C27H24N6O2 — CID 55899485

IUPAC3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccccc1COc1ccc(CC#N)cc1
InChIInChI=1S/C27H24N6O2/c1-18-24(19(2)33-27(31-18)22(15-29)16-30-33)11-12-26(34)32-25-6-4-3-5-21(25)17-35-23-9-7-20(8-10-23)13-14-28/h3-10,16H,11-13,17H2,1-2H3,(H,32,34)
InChIKeyBGOQAWYSBBIDSN-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.43
Rot. Bonds8

About 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide (PubChem CID 55899485) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide
PubChem CID55899485
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccccc1COc1ccc(CC#N)cc1
InChIInChI=1S/C27H24N6O2/c1-18-24(19(2)33-27(31-18)22(15-29)16-30-33)11-12-26(34)32-25-6-4-3-5-21(25)17-35-23-9-7-20(8-10-23)13-14-28/h3-10,16H,11-13,17H2,1-2H3,(H,32,34)
InChIKeyBGOQAWYSBBIDSN-UHFFFAOYSA-N
XLogP4.43
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide?
The IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide (CID 55899485) is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide.
What is the SMILES notation for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide?
The canonical SMILES for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccccc1COc1ccc(CC#N)cc1.
What is the InChIKey of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide?
The InChIKey is BGOQAWYSBBIDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-18-24(19(2)33-27(31-18)22(15-29)16-30-33)11-12-26(34)32-25-6-4-3-5-21(25)17-35-23-9-7-20(8-10-23)13-14-28/h3-10,16H,11-13,17H2,1-2H3,(H,32,34).
What are the key properties of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide?
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide has a molecular weight of 464.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide is sourced from PubChem (CID 55899485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).