(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate

C38H42FN7O4 — CID 69066505

IUPAC(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate
SMILESCc1noc(CCc2cccc(N(C(=O)Oc3c(C)cccc3C)c3ccnc(Nc4ccc(OCCCN5CCCCC5)c(F)c4)n3)c2)n1
InChIInChI=1S/C38H42FN7O4/c1-26-10-7-11-27(2)36(26)49-38(47)46(31-13-8-12-29(24-31)14-17-35-41-28(3)44-50-35)34-18-19-40-37(43-34)42-30-15-16-33(32(39)25-30)48-23-9-22-45-20-5-4-6-21-45/h7-8,10-13,15-16,18-19,24-25H,4-6,9,14,17,20-23H2,1-3H3,(H,40,42,43)
InChIKeyLCPIIIKUBUSZOP-UHFFFAOYSA-N
MW679.80 g/mol
LogP8.04
Rot. Bonds13

About (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate

(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate (PubChem CID 69066505) has the molecular formula C38H42FN7O4 and a molecular weight of 679.80 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate
PubChem CID69066505
Molecular FormulaC38H42FN7O4
Molecular Weight679.80 g/mol
Exact Mass679.33
IUPAC Name(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate
SMILESCc1noc(CCc2cccc(N(C(=O)Oc3c(C)cccc3C)c3ccnc(Nc4ccc(OCCCN5CCCCC5)c(F)c4)n3)c2)n1
InChIInChI=1S/C38H42FN7O4/c1-26-10-7-11-27(2)36(26)49-38(47)46(31-13-8-12-29(24-31)14-17-35-41-28(3)44-50-35)34-18-19-40-37(43-34)42-30-15-16-33(32(39)25-30)48-23-9-22-45-20-5-4-6-21-45/h7-8,10-13,15-16,18-19,24-25H,4-6,9,14,17,20-23H2,1-3H3,(H,40,42,43)
InChIKeyLCPIIIKUBUSZOP-UHFFFAOYSA-N
XLogP8.04
TPSA118.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate (CID 69066505) is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate is Cc1noc(CCc2cccc(N(C(=O)Oc3c(C)cccc3C)c3ccnc(Nc4ccc(OCCCN5CCCCC5)c(F)c4)n3)c2)n1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate?
The InChIKey is LCPIIIKUBUSZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN7O4/c1-26-10-7-11-27(2)36(26)49-38(47)46(31-13-8-12-29(24-31)14-17-35-41-28(3)44-50-35)34-18-19-40-37(43-34)42-30-15-16-33(32(39)25-30)48-23-9-22-45-20-5-4-6-21-45/h7-8,10-13,15-16,18-19,24-25H,4-6,9,14,17,20-23H2,1-3H3,(H,40,42,43).
What are the key properties of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate?
(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate has a molecular weight of 679.80 g/mol, XLogP of 8.04, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate is sourced from PubChem (CID 69066505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).