1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol

C22H32FN7O2 — CID 145234221

IUPAC1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol
SMILES[H]/N=C/c1cc(C)c([C@H](F)CCCN(C)CN)cc1Nc1cc(N2CC(O)C2)nc(OC)n1
InChIInChI=1S/C22H32FN7O2/c1-14-7-15(10-24)19(8-17(14)18(23)5-4-6-29(2)13-25)26-20-9-21(28-22(27-20)32-3)30-11-16(31)12-30/h7-10,16,18,24,31H,4-6,11-13,25H2,1-3H3,(H,26,27,28)/b24-10+/t18-/m1/s1
InChIKeyXTZNLGSOPPVYBV-ATXJHCGVSA-N
MW445.54 g/mol
LogP2.35
Rot. Bonds11

About 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol

1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol (PubChem CID 145234221) has the molecular formula C22H32FN7O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol
PubChem CID145234221
Molecular FormulaC22H32FN7O2
Molecular Weight445.54 g/mol
Exact Mass445.26
IUPAC Name1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol
SMILES[H]/N=C/c1cc(C)c([C@H](F)CCCN(C)CN)cc1Nc1cc(N2CC(O)C2)nc(OC)n1
InChIInChI=1S/C22H32FN7O2/c1-14-7-15(10-24)19(8-17(14)18(23)5-4-6-29(2)13-25)26-20-9-21(28-22(27-20)32-3)30-11-16(31)12-30/h7-10,16,18,24,31H,4-6,11-13,25H2,1-3H3,(H,26,27,28)/b24-10+/t18-/m1/s1
InChIKeyXTZNLGSOPPVYBV-ATXJHCGVSA-N
XLogP2.35
TPSA123.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol?
The IUPAC name of 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol (CID 145234221) is 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol.
What is the SMILES notation for 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol?
The canonical SMILES for 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol is [H]/N=C/c1cc(C)c([C@H](F)CCCN(C)CN)cc1Nc1cc(N2CC(O)C2)nc(OC)n1.
What is the InChIKey of 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol?
The InChIKey is XTZNLGSOPPVYBV-ATXJHCGVSA-N. The full InChI is InChI=1S/C22H32FN7O2/c1-14-7-15(10-24)19(8-17(14)18(23)5-4-6-29(2)13-25)26-20-9-21(28-22(27-20)32-3)30-11-16(31)12-30/h7-10,16,18,24,31H,4-6,11-13,25H2,1-3H3,(H,26,27,28)/b24-10+/t18-/m1/s1.
What are the key properties of 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol?
1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol has a molecular weight of 445.54 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol is sourced from PubChem (CID 145234221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).