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

C20H33N5O3 — CID 122643177

IUPAC5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)NCC1CCCCO1
InChIInChI=1S/C20H33N5O3/c1-20(2)16-12-21-18(23-14-6-9-27-10-7-14)24-17(16)13-25(20)19(26)22-11-15-5-3-4-8-28-15/h12,14-15,17H,3-11,13H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyRDLAZIHVXOTEGF-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.34
Rot. Bonds3

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

5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643177) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643177
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)NCC1CCCCO1
InChIInChI=1S/C20H33N5O3/c1-20(2)16-12-21-18(23-14-6-9-27-10-7-14)24-17(16)13-25(20)19(26)22-11-15-5-3-4-8-28-15/h12,14-15,17H,3-11,13H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyRDLAZIHVXOTEGF-UHFFFAOYSA-N
XLogP1.34
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643117
5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643120
N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643135
(7aS)-N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643215
N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643220
5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643241
N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643249

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643177) is 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)NCC1CCCCO1.
What is the InChIKey of 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is RDLAZIHVXOTEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-20(2)16-12-21-18(23-14-6-9-27-10-7-14)24-17(16)13-25(20)19(26)22-11-15-5-3-4-8-28-15/h12,14-15,17H,3-11,13H2,1-2H3,(H,22,26)(H2,21,23,24).
What are the key properties of 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).