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

C12H19F2N7 — CID 156717751

IUPAC2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCN[C@@H]1CCN(c2nc(N)nc(NCC3CC3(F)F)n2)C1
InChIInChI=1S/C12H19F2N7/c1-16-8-2-3-21(6-8)11-19-9(15)18-10(20-11)17-5-7-4-12(7,13)14/h7-8,16H,2-6H2,1H3,(H3,15,17,18,19,20)/t7?,8-/m1/s1
InChIKeyAQKURTIITLQAJQ-BRFYHDHCSA-N
MW299.33 g/mol
LogP0.32
Rot. Bonds5

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

2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 156717751) has the molecular formula C12H19F2N7 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID156717751
Molecular FormulaC12H19F2N7
Molecular Weight299.33 g/mol
Exact Mass299.17
IUPAC Name2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCN[C@@H]1CCN(c2nc(N)nc(NCC3CC3(F)F)n2)C1
InChIInChI=1S/C12H19F2N7/c1-16-8-2-3-21(6-8)11-19-9(15)18-10(20-11)17-5-7-4-12(7,13)14/h7-8,16H,2-6H2,1H3,(H3,15,17,18,19,20)/t7?,8-/m1/s1
InChIKeyAQKURTIITLQAJQ-BRFYHDHCSA-N
XLogP0.32
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine (CID 156717751) is 2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine is CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3(F)F)n2)C1.
What is the InChIKey of 2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is AQKURTIITLQAJQ-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H19F2N7/c1-16-8-2-3-21(6-8)11-19-9(15)18-10(20-11)17-5-7-4-12(7,13)14/h7-8,16H,2-6H2,1H3,(H3,15,17,18,19,20)/t7?,8-/m1/s1.
What are the key properties of 2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 299.33 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2,2-difluorocyclopropyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 156717751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).