5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C22H29N5O4S — CID 118404583

IUPAC5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccccc1S(C)(=O)=O
InChIInChI=1S/C22H29N5O4S/c1-22(2)17-13-23-20(25-16-8-10-31-11-9-16)26-18(17)14-27(22)21(28)24-12-15-6-4-5-7-19(15)32(3,29)30/h4-7,13,16H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyPLXPUEKDYBTQGW-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.43
Rot. Bonds5

About 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404583) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404583
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccccc1S(C)(=O)=O
InChIInChI=1S/C22H29N5O4S/c1-22(2)17-13-23-20(25-16-8-10-31-11-9-16)26-18(17)14-27(22)21(28)24-12-15-6-4-5-7-19(15)32(3,29)30/h4-7,13,16H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyPLXPUEKDYBTQGW-UHFFFAOYSA-N
XLogP2.43
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404583) is 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccccc1S(C)(=O)=O.
What is the InChIKey of 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is PLXPUEKDYBTQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-22(2)17-13-23-20(25-16-8-10-31-11-9-16)26-18(17)14-27(22)21(28)24-12-15-6-4-5-7-19(15)32(3,29)30/h4-7,13,16H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[(2-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).