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

C19H32N6O2 — CID 122643120

IUPAC5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C19H32N6O2/c1-19(2)15-11-21-17(22-13-5-8-27-9-6-13)24-16(15)12-25(19)18(26)23-14-4-3-7-20-10-14/h11,13-14,16,20H,3-10,12H2,1-2H3,(H,23,26)(H2,21,22,24)/t14-,16?/m0/s1
InChIKeyOBBCJOAQIMLIAP-LBAUFKAWSA-N
MW376.51 g/mol
LogP0.52
Rot. Bonds2

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

5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643120) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643120
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C19H32N6O2/c1-19(2)15-11-21-17(22-13-5-8-27-9-6-13)24-16(15)12-25(19)18(26)23-14-4-3-7-20-10-14/h11,13-14,16,20H,3-10,12H2,1-2H3,(H,23,26)(H2,21,22,24)/t14-,16?/m0/s1
InChIKeyOBBCJOAQIMLIAP-LBAUFKAWSA-N
XLogP0.52
TPSA90.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.52
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-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is 5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-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-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is OBBCJOAQIMLIAP-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-19(2)15-11-21-17(22-13-5-8-27-9-6-13)24-16(15)12-25(19)18(26)23-14-4-3-7-20-10-14/h11,13-14,16,20H,3-10,12H2,1-2H3,(H,23,26)(H2,21,22,24)/t14-,16?/m0/s1.
What are the key properties of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 376.51 g/mol, XLogP of 0.52, 2 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-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).