1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine

C19H19F2N9O — CID 138605935

IUPAC1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine
SMILESCc1nonc1Cn1nnc2c(N3CCC(N)C3)nc(C(F)(F)c3ccccc3)nc21
InChIInChI=1S/C19H19F2N9O/c1-11-14(27-31-26-11)10-30-17-15(25-28-30)16(29-8-7-13(22)9-29)23-18(24-17)19(20,21)12-5-3-2-4-6-12/h2-6,13H,7-10,22H2,1H3
InChIKeyBNWOFEFMEAWBPV-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.64
Rot. Bonds5

About 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine

1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine (PubChem CID 138605935) has the molecular formula C19H19F2N9O and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine
PubChem CID138605935
Molecular FormulaC19H19F2N9O
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine
SMILESCc1nonc1Cn1nnc2c(N3CCC(N)C3)nc(C(F)(F)c3ccccc3)nc21
InChIInChI=1S/C19H19F2N9O/c1-11-14(27-31-26-11)10-30-17-15(25-28-30)16(29-8-7-13(22)9-29)23-18(24-17)19(20,21)12-5-3-2-4-6-12/h2-6,13H,7-10,22H2,1H3
InChIKeyBNWOFEFMEAWBPV-UHFFFAOYSA-N
XLogP1.64
TPSA124.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine (CID 138605935) is 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine is Cc1nonc1Cn1nnc2c(N3CCC(N)C3)nc(C(F)(F)c3ccccc3)nc21.
What is the InChIKey of 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine?
The InChIKey is BNWOFEFMEAWBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N9O/c1-11-14(27-31-26-11)10-30-17-15(25-28-30)16(29-8-7-13(22)9-29)23-18(24-17)19(20,21)12-5-3-2-4-6-12/h2-6,13H,7-10,22H2,1H3.
What are the key properties of 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine?
1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine has a molecular weight of 427.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-amine is sourced from PubChem (CID 138605935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).