N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane

C30H38F8N6O4 — CID 177041658

IUPACN'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane
SMILESCC1CCC1.CCCCNCCNc1nc(OC)nc2c(F)c(-c3cc(N)c(F)c(C)c3C(F)(F)F)nc(OCC(F)(F)F)c12.O=CO
InChIInChI=1S/C24H26F8N6O2.C5H10.CH2O2/c1-4-5-6-34-7-8-35-20-14-19(37-22(38-20)39-3)17(26)18(36-21(14)40-10-23(27,28)29)12-9-13(33)16(25)11(2)15(12)24(30,31)32;1-5-3-2-4-5;2-1-3/h9,34H,4-8,10,33H2,1-3H3,(H,35,37,38);5H,2-4H2,1H3;1H,(H,2,3)
InChIKeyFNKICAXPZIAXBA-UHFFFAOYSA-N
MW698.66 g/mol
LogP7.14
Rot. Bonds11

About N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane

N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane (PubChem CID 177041658) has the molecular formula C30H38F8N6O4 and a molecular weight of 698.66 g/mol. Its IUPAC name is N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane.

Molecular Properties

Compound NameN'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane
PubChem CID177041658
Molecular FormulaC30H38F8N6O4
Molecular Weight698.66 g/mol
Exact Mass698.28
IUPAC NameN'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane
SMILESCC1CCC1.CCCCNCCNc1nc(OC)nc2c(F)c(-c3cc(N)c(F)c(C)c3C(F)(F)F)nc(OCC(F)(F)F)c12.O=CO
InChIInChI=1S/C24H26F8N6O2.C5H10.CH2O2/c1-4-5-6-34-7-8-35-20-14-19(37-22(38-20)39-3)17(26)18(36-21(14)40-10-23(27,28)29)12-9-13(33)16(25)11(2)15(12)24(30,31)32;1-5-3-2-4-5;2-1-3/h9,34H,4-8,10,33H2,1-3H3,(H,35,37,38);5H,2-4H2,1H3;1H,(H,2,3)
InChIKeyFNKICAXPZIAXBA-UHFFFAOYSA-N
XLogP7.14
TPSA144.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.66
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane?
The IUPAC name of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane (CID 177041658) is N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane.
What is the SMILES notation for N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane?
The canonical SMILES for N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane is CC1CCC1.CCCCNCCNc1nc(OC)nc2c(F)c(-c3cc(N)c(F)c(C)c3C(F)(F)F)nc(OCC(F)(F)F)c12.O=CO.
What is the InChIKey of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane?
The InChIKey is FNKICAXPZIAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F8N6O2.C5H10.CH2O2/c1-4-5-6-34-7-8-35-20-14-19(37-22(38-20)39-3)17(26)18(36-21(14)40-10-23(27,28)29)12-9-13(33)16(25)11(2)15(12)24(30,31)32;1-5-3-2-4-5;2-1-3/h9,34H,4-8,10,33H2,1-3H3,(H,35,37,38);5H,2-4H2,1H3;1H,(H,2,3).
What are the key properties of N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane?
N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane has a molecular weight of 698.66 g/mol, XLogP of 7.14, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-butylethane-1,2-diamine;formic acid;methylcyclobutane is sourced from PubChem (CID 177041658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).