4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile

C34H47FN4O — CID 146478309

IUPAC4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile
SMILESCCCC[C@@H](C)COc1nc(CC)c(CCCCc2ccc(F)c3ccccc23)c(N(CCC)CCCC#N)n1
InChIInChI=1S/C34H47FN4O/c1-5-8-15-26(4)25-40-34-37-32(7-3)30(33(38-34)39(23-6-2)24-14-13-22-36)19-10-9-16-27-20-21-31(35)29-18-12-11-17-28(27)29/h11-12,17-18,20-21,26H,5-10,13-16,19,23-25H2,1-4H3/t26-/m1/s1
InChIKeyVBEVVCOTLFZOHP-AREMUKBSSA-N
MW546.78 g/mol
LogP8.62
Rot. Bonds18

About 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile

4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile (PubChem CID 146478309) has the molecular formula C34H47FN4O and a molecular weight of 546.78 g/mol. Its IUPAC name is 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile.

Molecular Properties

Compound Name4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile
PubChem CID146478309
Molecular FormulaC34H47FN4O
Molecular Weight546.78 g/mol
Exact Mass546.37
IUPAC Name4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile
SMILESCCCC[C@@H](C)COc1nc(CC)c(CCCCc2ccc(F)c3ccccc23)c(N(CCC)CCCC#N)n1
InChIInChI=1S/C34H47FN4O/c1-5-8-15-26(4)25-40-34-37-32(7-3)30(33(38-34)39(23-6-2)24-14-13-22-36)19-10-9-16-27-20-21-31(35)29-18-12-11-17-28(27)29/h11-12,17-18,20-21,26H,5-10,13-16,19,23-25H2,1-4H3/t26-/m1/s1
InChIKeyVBEVVCOTLFZOHP-AREMUKBSSA-N
XLogP8.62
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile?
The IUPAC name of 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile (CID 146478309) is 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile.
What is the SMILES notation for 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile?
The canonical SMILES for 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile is CCCC[C@@H](C)COc1nc(CC)c(CCCCc2ccc(F)c3ccccc23)c(N(CCC)CCCC#N)n1.
What is the InChIKey of 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile?
The InChIKey is VBEVVCOTLFZOHP-AREMUKBSSA-N. The full InChI is InChI=1S/C34H47FN4O/c1-5-8-15-26(4)25-40-34-37-32(7-3)30(33(38-34)39(23-6-2)24-14-13-22-36)19-10-9-16-27-20-21-31(35)29-18-12-11-17-28(27)29/h11-12,17-18,20-21,26H,5-10,13-16,19,23-25H2,1-4H3/t26-/m1/s1.
What are the key properties of 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile?
4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile has a molecular weight of 546.78 g/mol, XLogP of 8.62, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile is sourced from PubChem (CID 146478309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).