6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine

C15H18F5N7O2 — CID 123468549

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
SMILESCc1noc(CNc2nc(OC(C)C(F)(F)F)nc(N3CCC(F)(F)C3)c2N)n1
InChIInChI=1S/C15H18F5N7O2/c1-7(15(18,19)20)28-13-24-11(22-5-9-23-8(2)26-29-9)10(21)12(25-13)27-4-3-14(16,17)6-27/h7H,3-6,21H2,1-2H3,(H,22,24,25)
InChIKeyLSZMYMRANDGVLX-UHFFFAOYSA-N
MW423.35 g/mol
LogP2.54
Rot. Bonds6

About 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine

6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine (PubChem CID 123468549) has the molecular formula C15H18F5N7O2 and a molecular weight of 423.35 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
PubChem CID123468549
Molecular FormulaC15H18F5N7O2
Molecular Weight423.35 g/mol
Exact Mass423.14
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
SMILESCc1noc(CNc2nc(OC(C)C(F)(F)F)nc(N3CCC(F)(F)C3)c2N)n1
InChIInChI=1S/C15H18F5N7O2/c1-7(15(18,19)20)28-13-24-11(22-5-9-23-8(2)26-29-9)10(21)12(25-13)27-4-3-14(16,17)6-27/h7H,3-6,21H2,1-2H3,(H,22,24,25)
InChIKeyLSZMYMRANDGVLX-UHFFFAOYSA-N
XLogP2.54
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine with MolForge

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
CID 163911114
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
CID 144802580
7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine
CID 121401559
2-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 80814249
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
CID 167262933
4-piperidin-1-yl-6-(1,1,1-trifluoropropan-2-yloxy)-1,3,5-triazin-2-amine
CID 80877379
4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
CID 144802563
2-tert-butyl-6-hydrazinyl-5-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine
CID 81005936
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 54903195
1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-4-yl]pyrrolidin-3-ol
CID 123259958
2-methyl-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-4,6-diamine
CID 80813986

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine (CID 123468549) is 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine is Cc1noc(CNc2nc(OC(C)C(F)(F)F)nc(N3CCC(F)(F)C3)c2N)n1.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
The InChIKey is LSZMYMRANDGVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F5N7O2/c1-7(15(18,19)20)28-13-24-11(22-5-9-23-8(2)26-29-9)10(21)12(25-13)27-4-3-14(16,17)6-27/h7H,3-6,21H2,1-2H3,(H,22,24,25).
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine has a molecular weight of 423.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 123468549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).