6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one

C21H29N7O2 — CID 126944676

IUPAC6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cc2c(=O)n(C)c(N3CCC(Cn4cnc(C(C)(C)C)cc4=O)CC3)nc2n1
InChIInChI=1S/C21H29N7O2/c1-21(2,3)16-10-17(29)28(13-22-16)11-14-6-8-27(9-7-14)20-23-18-15(12-25(4)24-18)19(30)26(20)5/h10,12-14H,6-9,11H2,1-5H3
InChIKeyJGAZOIVKMFIRQE-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.44
Rot. Bonds3

About 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one

6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 126944676) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one
PubChem CID126944676
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cc2c(=O)n(C)c(N3CCC(Cn4cnc(C(C)(C)C)cc4=O)CC3)nc2n1
InChIInChI=1S/C21H29N7O2/c1-21(2,3)16-10-17(29)28(13-22-16)11-14-6-8-27(9-7-14)20-23-18-15(12-25(4)24-18)19(30)26(20)5/h10,12-14H,6-9,11H2,1-5H3
InChIKeyJGAZOIVKMFIRQE-UHFFFAOYSA-N
XLogP1.44
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-3-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944389
6-tert-butyl-3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944619
3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 126944336
3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 126944666
6-tert-butyl-3-[[1-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944688
6-tert-butyl-3-[(1-pyrido[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126944686
6-tert-butyl-3-[[1-[(1-methyltriazol-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944504
6-tert-butyl-3-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944617
3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one
CID 126857712
6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944613
6-tert-butyl-3-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944599
6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944581

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one (CID 126944676) is 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one is Cn1cc2c(=O)n(C)c(N3CCC(Cn4cnc(C(C)(C)C)cc4=O)CC3)nc2n1.
What is the InChIKey of 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is JGAZOIVKMFIRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-21(2,3)16-10-17(29)28(13-22-16)11-14-6-8-27(9-7-14)20-23-18-15(12-25(4)24-18)19(30)26(20)5/h10,12-14H,6-9,11H2,1-5H3.
What are the key properties of 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one?
6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 411.51 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 126944676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).