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

C19H31N5O3 — CID 122643241

IUPAC5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)NC1CCOCC1
InChIInChI=1S/C19H31N5O3/c1-19(2)15-11-20-17(21-13-3-7-26-8-4-13)23-16(15)12-24(19)18(25)22-14-5-9-27-10-6-14/h11,13-14,16H,3-10,12H2,1-2H3,(H,22,25)(H2,20,21,23)
InChIKeyMAQBOZNMZOMCKI-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.95
Rot. Bonds2

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

5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643241) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643241
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)NC1CCOCC1
InChIInChI=1S/C19H31N5O3/c1-19(2)15-11-20-17(21-13-3-7-26-8-4-13)23-16(15)12-24(19)18(25)22-14-5-9-27-10-6-14/h11,13-14,16H,3-10,12H2,1-2H3,(H,22,25)(H2,20,21,23)
InChIKeyMAQBOZNMZOMCKI-UHFFFAOYSA-N
XLogP0.95
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643241) is 5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)NC1CCOCC1.
What is the InChIKey of 5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is MAQBOZNMZOMCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-19(2)15-11-20-17(21-13-3-7-26-8-4-13)23-16(15)12-24(19)18(25)22-14-5-9-27-10-6-14/h11,13-14,16H,3-10,12H2,1-2H3,(H,22,25)(H2,20,21,23).
What are the key properties of 5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).