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

C14H23F2N7 — CID 156717723

IUPAC2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCN[C@@H]1CCN(c2nc(N)nc(NCC3(C)CC(F)(F)C3)n2)C1
InChIInChI=1S/C14H23F2N7/c1-13(6-14(15,16)7-13)8-19-11-20-10(17)21-12(22-11)23-4-3-9(5-23)18-2/h9,18H,3-8H2,1-2H3,(H3,17,19,20,21,22)/t9-/m1/s1
InChIKeyYFSAOOFEGFWJMP-SECBINFHSA-N
MW327.38 g/mol
LogP1.10
Rot. Bonds5

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

2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 156717723) has the molecular formula C14H23F2N7 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID156717723
Molecular FormulaC14H23F2N7
Molecular Weight327.38 g/mol
Exact Mass327.20
IUPAC Name2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCN[C@@H]1CCN(c2nc(N)nc(NCC3(C)CC(F)(F)C3)n2)C1
InChIInChI=1S/C14H23F2N7/c1-13(6-14(15,16)7-13)8-19-11-20-10(17)21-12(22-11)23-4-3-9(5-23)18-2/h9,18H,3-8H2,1-2H3,(H3,17,19,20,21,22)/t9-/m1/s1
InChIKeyYFSAOOFEGFWJMP-SECBINFHSA-N
XLogP1.10
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine (CID 156717723) is 2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine is CN[C@@H]1CCN(c2nc(N)nc(NCC3(C)CC(F)(F)C3)n2)C1.
What is the InChIKey of 2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is YFSAOOFEGFWJMP-SECBINFHSA-N. The full InChI is InChI=1S/C14H23F2N7/c1-13(6-14(15,16)7-13)8-19-11-20-10(17)21-12(22-11)23-4-3-9(5-23)18-2/h9,18H,3-8H2,1-2H3,(H3,17,19,20,21,22)/t9-/m1/s1.
What are the key properties of 2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine?
2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 327.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 156717723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).