3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide

C22H35N5O2 — CID 16881771

IUPAC3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide
SMILESCc1nc2c(cnn2C(C)(C)C)c(=O)n1CCC(=O)NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C22H35N5O2/c1-14-10-16(12-22(6,7)11-14)25-18(28)8-9-26-15(2)24-19-17(20(26)29)13-23-27(19)21(3,4)5/h13-14,16H,8-12H2,1-7H3,(H,25,28)
InChIKeyWRCDQYASGYDGET-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.38
Rot. Bonds4

About 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide

3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide (PubChem CID 16881771) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide.

Molecular Properties

Compound Name3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide
PubChem CID16881771
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide
SMILESCc1nc2c(cnn2C(C)(C)C)c(=O)n1CCC(=O)NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C22H35N5O2/c1-14-10-16(12-22(6,7)11-14)25-18(28)8-9-26-15(2)24-19-17(20(26)29)13-23-27(19)21(3,4)5/h13-14,16H,8-12H2,1-7H3,(H,25,28)
InChIKeyWRCDQYASGYDGET-UHFFFAOYSA-N
XLogP3.38
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide?
The IUPAC name of 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide (CID 16881771) is 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide.
What is the SMILES notation for 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide?
The canonical SMILES for 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide is Cc1nc2c(cnn2C(C)(C)C)c(=O)n1CCC(=O)NC1CC(C)CC(C)(C)C1.
What is the InChIKey of 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide?
The InChIKey is WRCDQYASGYDGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-14-10-16(12-22(6,7)11-14)25-18(28)8-9-26-15(2)24-19-17(20(26)29)13-23-27(19)21(3,4)5/h13-14,16H,8-12H2,1-7H3,(H,25,28).
What are the key properties of 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide?
3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide has a molecular weight of 401.56 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide is sourced from PubChem (CID 16881771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).