4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine

C19H25F2N9O — CID 145421148

IUPAC4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine
SMILESCC1=NONC1CN(N)c1nc(C(F)(F)c2ccccc2)nc(N2CCC(N)C2)c1N
InChIInChI=1S/C19H25F2N9O/c1-11-14(28-31-27-11)10-30(24)17-15(23)16(29-8-7-13(22)9-29)25-18(26-17)19(20,21)12-5-3-2-4-6-12/h2-6,13-14,28H,7-10,22-24H2,1H3
InChIKeyQMDSYEPRIJGBIW-UHFFFAOYSA-N
MW433.47 g/mol
LogP0.70
Rot. Bonds6

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

4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine (PubChem CID 145421148) has the molecular formula C19H25F2N9O and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine
PubChem CID145421148
Molecular FormulaC19H25F2N9O
Molecular Weight433.47 g/mol
Exact Mass433.22
IUPAC Name4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine
SMILESCC1=NONC1CN(N)c1nc(C(F)(F)c2ccccc2)nc(N2CCC(N)C2)c1N
InChIInChI=1S/C19H25F2N9O/c1-11-14(28-31-27-11)10-30(24)17-15(23)16(29-8-7-13(22)9-29)25-18(26-17)19(20,21)12-5-3-2-4-6-12/h2-6,13-14,28H,7-10,22-24H2,1H3
InChIKeyQMDSYEPRIJGBIW-UHFFFAOYSA-N
XLogP0.70
TPSA143.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
The IUPAC name of 4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine (CID 145421148) is 4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine.
What is the SMILES notation for 4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
The canonical SMILES for 4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine is CC1=NONC1CN(N)c1nc(C(F)(F)c2ccccc2)nc(N2CCC(N)C2)c1N.
What is the InChIKey of 4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
The InChIKey is QMDSYEPRIJGBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N9O/c1-11-14(28-31-27-11)10-30(24)17-15(23)16(29-8-7-13(22)9-29)25-18(26-17)19(20,21)12-5-3-2-4-6-12/h2-6,13-14,28H,7-10,22-24H2,1H3.
What are the key properties of 4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine has a molecular weight of 433.47 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(4-methyl-2,3-dihydro-1,2,5-oxadiazol-3-yl)methyl]amino]-6-(3-aminopyrrolidin-1-yl)-2-[difluoro(phenyl)methyl]pyrimidin-5-amine is sourced from PubChem (CID 145421148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).