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

C17H30N6O2 — CID 122643168

IUPAC2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)NC(=O)N1CC2N=C(N(N)C3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C17H30N6O2/c1-11(2)20-16(24)22-10-14-13(17(22,3)4)9-19-15(21-14)23(18)12-5-7-25-8-6-12/h9,11-12,14H,5-8,10,18H2,1-4H3,(H,19,21)(H,20,24)
InChIKeyBCJPVESUMWAXCZ-UHFFFAOYSA-N
MW350.47 g/mol
LogP0.76
Rot. Bonds2

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

2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643168) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643168
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)NC(=O)N1CC2N=C(N(N)C3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C17H30N6O2/c1-11(2)20-16(24)22-10-14-13(17(22,3)4)9-19-15(21-14)23(18)12-5-7-25-8-6-12/h9,11-12,14H,5-8,10,18H2,1-4H3,(H,19,21)(H,20,24)
InChIKeyBCJPVESUMWAXCZ-UHFFFAOYSA-N
XLogP0.76
TPSA95.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643168) is 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(C)NC(=O)N1CC2N=C(N(N)C3CCOCC3)NC=C2C1(C)C.
What is the InChIKey of 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is BCJPVESUMWAXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-11(2)20-16(24)22-10-14-13(17(22,3)4)9-19-15(21-14)23(18)12-5-7-25-8-6-12/h9,11-12,14H,5-8,10,18H2,1-4H3,(H,19,21)(H,20,24).
What are the key properties of 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).