7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C24H26F3N7O2 — CID 146193931

IUPAC7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCOC1(C2C(=O)Nc3c(C)nc(NCc4cnn(Cc5cc(F)c(F)c(F)c5)c4)nc3N2C)CCC1
InChIInChI=1S/C24H26F3N7O2/c1-13-19-21(33(2)20(22(35)31-19)24(36-3)5-4-6-24)32-23(30-13)28-9-15-10-29-34(12-15)11-14-7-16(25)18(27)17(26)8-14/h7-8,10,12,20H,4-6,9,11H2,1-3H3,(H,31,35)(H,28,30,32)
InChIKeyZJJODHSCBIEOSP-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.39
Rot. Bonds7

About 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146193931) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146193931
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCOC1(C2C(=O)Nc3c(C)nc(NCc4cnn(Cc5cc(F)c(F)c(F)c5)c4)nc3N2C)CCC1
InChIInChI=1S/C24H26F3N7O2/c1-13-19-21(33(2)20(22(35)31-19)24(36-3)5-4-6-24)32-23(30-13)28-9-15-10-29-34(12-15)11-14-7-16(25)18(27)17(26)8-14/h7-8,10,12,20H,4-6,9,11H2,1-3H3,(H,31,35)(H,28,30,32)
InChIKeyZJJODHSCBIEOSP-UHFFFAOYSA-N
XLogP3.39
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146193931) is 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is COC1(C2C(=O)Nc3c(C)nc(NCc4cnn(Cc5cc(F)c(F)c(F)c5)c4)nc3N2C)CCC1.
What is the InChIKey of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is ZJJODHSCBIEOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-13-19-21(33(2)20(22(35)31-19)24(36-3)5-4-6-24)32-23(30-13)28-9-15-10-29-34(12-15)11-14-7-16(25)18(27)17(26)8-14/h7-8,10,12,20H,4-6,9,11H2,1-3H3,(H,31,35)(H,28,30,32).
What are the key properties of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 501.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146193931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).