1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

C20H30N6O3 — CID 146238741

IUPAC1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1(O)CCN([C@@H]2CCC2n2ncc3c(=O)n(CC4(O)CCNCC4)cnc32)C1
InChIInChI=1S/C20H30N6O3/c1-19(28)6-9-24(11-19)15-2-3-16(15)26-17-14(10-23-26)18(27)25(13-22-17)12-20(29)4-7-21-8-5-20/h10,13,15-16,21,28-29H,2-9,11-12H2,1H3/t15-,16?,19?/m1/s1
InChIKeyGTUDJEVUQMOFKL-MDCZIUGASA-N
MW402.50 g/mol
LogP-0.13
Rot. Bonds4

About 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146238741) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146238741
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Name1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1(O)CCN([C@@H]2CCC2n2ncc3c(=O)n(CC4(O)CCNCC4)cnc32)C1
InChIInChI=1S/C20H30N6O3/c1-19(28)6-9-24(11-19)15-2-3-16(15)26-17-14(10-23-26)18(27)25(13-22-17)12-20(29)4-7-21-8-5-20/h10,13,15-16,21,28-29H,2-9,11-12H2,1H3/t15-,16?,19?/m1/s1
InChIKeyGTUDJEVUQMOFKL-MDCZIUGASA-N
XLogP-0.13
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 146238741) is 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is CC1(O)CCN([C@@H]2CCC2n2ncc3c(=O)n(CC4(O)CCNCC4)cnc32)C1.
What is the InChIKey of 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GTUDJEVUQMOFKL-MDCZIUGASA-N. The full InChI is InChI=1S/C20H30N6O3/c1-19(28)6-9-24(11-19)15-2-3-16(15)26-17-14(10-23-26)18(27)25(13-22-17)12-20(29)4-7-21-8-5-20/h10,13,15-16,21,28-29H,2-9,11-12H2,1H3/t15-,16?,19?/m1/s1.
What are the key properties of 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 402.50 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)cyclobutyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146238741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).