5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C20H35N5O3 — CID 122643190

IUPAC5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NCC1CCOCC1
InChIInChI=1S/C20H35N5O3/c1-20(2)16-12-21-18(23-15-5-9-28-10-6-15)24-17(16)13-25(20)19(26)22-11-14-3-7-27-8-4-14/h12,14-15,17-18,21,23-24H,3-11,13H2,1-2H3,(H,22,26)
InChIKeyYPLAEIVCBXJSLV-UHFFFAOYSA-N
MW393.53 g/mol
LogP0.71
Rot. Bonds4

About 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643190) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643190
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NCC1CCOCC1
InChIInChI=1S/C20H35N5O3/c1-20(2)16-12-21-18(23-15-5-9-28-10-6-15)24-17(16)13-25(20)19(26)22-11-14-3-7-27-8-4-14/h12,14-15,17-18,21,23-24H,3-11,13H2,1-2H3,(H,22,26)
InChIKeyYPLAEIVCBXJSLV-UHFFFAOYSA-N
XLogP0.71
TPSA86.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643190) is 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NCC1CCOCC1.
What is the InChIKey of 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is YPLAEIVCBXJSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-20(2)16-12-21-18(23-15-5-9-28-10-6-15)24-17(16)13-25(20)19(26)22-11-14-3-7-27-8-4-14/h12,14-15,17-18,21,23-24H,3-11,13H2,1-2H3,(H,22,26).
What are the key properties of 5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 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-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).