3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide

C21H27N5O2 — CID 42391806

IUPAC3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)CC(C)(C)C)c1=O
InChIInChI=1S/C21H27N5O2/c1-15-7-5-6-8-16(15)13-25-14-23-19-17(20(25)28)12-24-26(19)10-9-22-18(27)11-21(2,3)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,22,27)
InChIKeyCHXWAKWCSAGWOO-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.50
Rot. Bonds6

About 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide

3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide (PubChem CID 42391806) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
PubChem CID42391806
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)CC(C)(C)C)c1=O
InChIInChI=1S/C21H27N5O2/c1-15-7-5-6-8-16(15)13-25-14-23-19-17(20(25)28)12-24-26(19)10-9-22-18(27)11-21(2,3)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,22,27)
InChIKeyCHXWAKWCSAGWOO-UHFFFAOYSA-N
XLogP2.50
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide (CID 42391806) is 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide is Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)CC(C)(C)C)c1=O.
What is the InChIKey of 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide?
The InChIKey is CHXWAKWCSAGWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-7-5-6-8-16(15)13-25-14-23-19-17(20(25)28)12-24-26(19)10-9-22-18(27)11-21(2,3)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,22,27).
What are the key properties of 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide?
3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide has a molecular weight of 381.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 42391806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).