2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine

C12H22FN7 — CID 156717725

IUPAC2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCN[C@@H]1CCN(c2nc(N)nc(NCC(C)(C)F)n2)C1
InChIInChI=1S/C12H22FN7/c1-12(2,13)7-16-10-17-9(14)18-11(19-10)20-5-4-8(6-20)15-3/h8,15H,4-7H2,1-3H3,(H3,14,16,17,18,19)/t8-/m1/s1
InChIKeyGYNLYBFFLZMOJG-MRVPVSSYSA-N
MW283.36 g/mol
LogP0.41
Rot. Bonds5

About 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine

2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 156717725) has the molecular formula C12H22FN7 and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID156717725
Molecular FormulaC12H22FN7
Molecular Weight283.36 g/mol
Exact Mass283.19
IUPAC Name2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCN[C@@H]1CCN(c2nc(N)nc(NCC(C)(C)F)n2)C1
InChIInChI=1S/C12H22FN7/c1-12(2,13)7-16-10-17-9(14)18-11(19-10)20-5-4-8(6-20)15-3/h8,15H,4-7H2,1-3H3,(H3,14,16,17,18,19)/t8-/m1/s1
InChIKeyGYNLYBFFLZMOJG-MRVPVSSYSA-N
XLogP0.41
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine (CID 156717725) is 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine is CN[C@@H]1CCN(c2nc(N)nc(NCC(C)(C)F)n2)C1.
What is the InChIKey of 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is GYNLYBFFLZMOJG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H22FN7/c1-12(2,13)7-16-10-17-9(14)18-11(19-10)20-5-4-8(6-20)15-3/h8,15H,4-7H2,1-3H3,(H3,14,16,17,18,19)/t8-/m1/s1.
What are the key properties of 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 283.36 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-fluoro-2-methylpropyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 156717725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).