1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine

C19H24F2N10O — CID 145421129

IUPAC1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine
SMILESCc1nonc1CN(N)c1nc(C(F)(F)c2ccccc2)nc(N2CCC(N)(N)C2)c1N
InChIInChI=1S/C19H24F2N10O/c1-11-13(29-32-28-11)9-31(25)16-14(22)15(30-8-7-18(23,24)10-30)26-17(27-16)19(20,21)12-5-3-2-4-6-12/h2-6H,7-10,22-25H2,1H3
InChIKeyCAYADWANNRTFHB-UHFFFAOYSA-N
MW446.47 g/mol
LogP0.59
Rot. Bonds6

About 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine

1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine (PubChem CID 145421129) has the molecular formula C19H24F2N10O and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine.

Molecular Properties

Compound Name1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine
PubChem CID145421129
Molecular FormulaC19H24F2N10O
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine
SMILESCc1nonc1CN(N)c1nc(C(F)(F)c2ccccc2)nc(N2CCC(N)(N)C2)c1N
InChIInChI=1S/C19H24F2N10O/c1-11-13(29-32-28-11)9-31(25)16-14(22)15(30-8-7-18(23,24)10-30)26-17(27-16)19(20,21)12-5-3-2-4-6-12/h2-6H,7-10,22-25H2,1H3
InChIKeyCAYADWANNRTFHB-UHFFFAOYSA-N
XLogP0.59
TPSA175.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine?
The IUPAC name of 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine (CID 145421129) is 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine.
What is the SMILES notation for 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine?
The canonical SMILES for 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine is Cc1nonc1CN(N)c1nc(C(F)(F)c2ccccc2)nc(N2CCC(N)(N)C2)c1N.
What is the InChIKey of 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine?
The InChIKey is CAYADWANNRTFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N10O/c1-11-13(29-32-28-11)9-31(25)16-14(22)15(30-8-7-18(23,24)10-30)26-17(27-16)19(20,21)12-5-3-2-4-6-12/h2-6H,7-10,22-25H2,1H3.
What are the key properties of 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine?
1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine has a molecular weight of 446.47 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine is sourced from PubChem (CID 145421129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).